Material:

Co5B16

ID:

MMD-1343

Explore database:

Compounds with the same formula: Co5B16 (1 entry found)
Compounds with the same elements: Co-B (6 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

51

Hermann-Mauguin

Pmma

Hall

-P 2a 2a

Point group

mmm

Structure data:

Normalized formula

Co5B16

The number of formula units per unit cell

2

The total number of atoms per unit cell

42

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

19.0521

b (Å)

2.9241

c (Å)

5.4648

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

304.441

Density (g/cm3)

5.101

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-168.7 meV/atom

Formation energy above hull

26.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co5B16

1 entry found

Compounds with the same elements: Co-B

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.000000 0.571315 0.346520 0.00 . .
2 Co 4i 0.000000 0.428685 0.653480 0.00 . .
3 Co 4i 0.000000 0.571315 0.153480 0.00 . .
4 Co 4i 0.000000 0.428685 0.846520 0.00 . .
5 Co 4j 0.500000 0.950918 0.316646 -0.00 . .
6 Co 4j 0.500000 0.049082 0.683354 -0.00 . .
7 Co 4j 0.500000 0.950918 0.183354 -0.00 . .
8 Co 4j 0.500000 0.049082 0.816646 -0.00 . .
9 Co 2a 0.000000 0.000000 0.500000 0.00 . .
10 Co 2a 0.000000 0.000000 0.000000 0.00 . .
11 B 2e 0.000000 0.780225 0.250000 0.00 . .
12 B 2e 0.000000 0.219775 0.750000 0.00 . .
13 B 4i 0.000000 0.211191 0.338745 0.00 . .
14 B 4i 0.000000 0.788809 0.661255 0.00 . .
15 B 4i 0.000000 0.211191 0.161255 0.00 . .
16 B 4i 0.000000 0.788809 0.838745 0.00 . .
17 B 4j 0.500000 0.506285 0.429679 0.00 . .
18 B 4j 0.500000 0.493715 0.570321 0.00 . .
19 B 4j 0.500000 0.506285 0.070321 0.00 . .
20 B 4j 0.500000 0.493715 0.929679 0.00 . .
21 B 2f 0.500000 0.607226 0.250000 -0.00 . .
22 B 2f 0.500000 0.392774 0.750000 -0.00 . .
23 B 4i 0.000000 0.305534 0.431831 -0.00 . .
24 B 4i 0.000000 0.694466 0.568169 -0.00 . .
25 B 4i 0.000000 0.305534 0.068169 -0.00 . .
26 B 4i 0.000000 0.694466 0.931831 -0.00 . .
27 B 4i 0.000000 0.983349 0.395138 0.00 . .
28 B 4i 0.000000 0.016651 0.604862 0.00 . .
29 B 4i 0.000000 0.983349 0.104862 0.00 . .
30 B 4i 0.000000 0.016651 0.895138 0.00 . .
31 B 4j 0.500000 0.329781 0.297117 -0.00 . .
32 B 4j 0.500000 0.670219 0.702883 -0.00 . .
33 B 4j 0.500000 0.329781 0.202883 -0.00 . .
34 B 4j 0.500000 0.670219 0.797117 -0.00 . .
35 B 4j 0.500000 0.290989 0.490903 0.00 . .
36 B 4j 0.500000 0.709011 0.509097 0.00 . .
37 B 4j 0.500000 0.290989 0.009097 0.00 . .
38 B 4j 0.500000 0.709011 0.990903 0.00 . .
39 B 4j 0.500000 0.821273 0.422963 -0.00 . .
40 B 4j 0.500000 0.178727 0.577037 -0.00 . .
41 B 4j 0.500000 0.821273 0.077037 -0.00 . .
42 B 4j 0.500000 0.178727 0.922963 -0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Co 4i 2 Co 4i 1.73 .
1 Co 4i 3 Co 4i 1.05 .
1 Co 4i 4 Co 4i 2.76 .
1 Co 4i 5 Co 4j 9.59 .
1 Co 4i 6 Co 4j 9.80 .
1 Co 4i 7 Co 4j 9.63 .
1 Co 4i 8 Co 4j 9.96 .
1 Co 4i 9 Co 2a 1.51 .
1 Co 4i 10 Co 2a 2.27 .
1 Co 4i 11 B 2e 0.81 .
1 Co 4i 12 B 2e 2.43 .
1 Co 4i 13 B 4i 1.05 .
1 Co 4i 14 B 4i 1.83 .
1 Co 4i 15 B 4i 1.46 .
1 Co 4i 16 B 4i 2.76 .
1 Co 4i 17 B 4j 9.54 .
1 Co 4i 18 B 4j 9.61 .
1 Co 4i 19 B 4j 9.65 .
1 Co 4i 20 B 4j 9.80 .
1 Co 4i 21 B 2f 9.54 .
1 Co 4i 22 B 2f 9.79 .
1 Co 4i 23 B 4i 0.91 .
1 Co 4i 24 B 4i 1.26 .
1 Co 4i 25 B 4i 1.71 .
1 Co 4i 26 B 4i 2.29 .
1 Co 4i 27 B 4i 1.23 .
1 Co 4i 28 B 4i 1.92 .
1 Co 4i 29 B 4i 1.79 .
1 Co 4i 30 B 4i 2.79 .
1 Co 4i 31 B 4j 9.56 .
1 Co 4i 32 B 4j 9.73 .
1 Co 4i 33 B 4j 9.58 .
1 Co 4i 34 B 4j 9.84 .
1 Co 4i 35 B 4j 9.59 .
1 Co 4i 36 B 4j 9.58 .
1 Co 4i 37 B 4j 9.74 .
1 Co 4i 38 B 4j 9.73 .
1 Co 4i 39 B 4j 9.56 .
1 Co 4i 40 B 4j 9.68 .
1 Co 4i 41 B 4j 9.67 .
1 Co 4i 42 B 4j 9.87 .
2 Co 4i 3 Co 4i 2.76 .
2 Co 4i 4 Co 4i 1.05 .
2 Co 4i 5 Co 4j 9.80 .
2 Co 4i 6 Co 4j 9.59 .
2 Co 4i 7 Co 4j 9.96 .
2 Co 4i 8 Co 4j 9.63 .
2 Co 4i 9 Co 2a 1.51 .
2 Co 4i 10 Co 2a 2.27 .
2 Co 4i 11 B 2e 2.43 .
2 Co 4i 12 B 2e 0.81 .
2 Co 4i 13 B 4i 1.83 .
2 Co 4i 14 B 4i 1.05 .
2 Co 4i 15 B 4i 2.76 .
2 Co 4i 16 B 4i 1.46 .
2 Co 4i 17 B 4j 9.61 .
2 Co 4i 18 B 4j 9.54 .
2 Co 4i 19 B 4j 9.80 .
2 Co 4i 20 B 4j 9.65 .
2 Co 4i 21 B 2f 9.79 .
2 Co 4i 22 B 2f 9.54 .
2 Co 4i 23 B 4i 1.26 .
2 Co 4i 24 B 4i 0.91 .
2 Co 4i 25 B 4i 2.29 .
2 Co 4i 26 B 4i 1.71 .
2 Co 4i 27 B 4i 1.92 .
2 Co 4i 28 B 4i 1.23 .
2 Co 4i 29 B 4i 2.79 .
2 Co 4i 30 B 4i 1.79 .
2 Co 4i 31 B 4j 9.73 .
2 Co 4i 32 B 4j 9.56 .
2 Co 4i 33 B 4j 9.84 .
2 Co 4i 34 B 4j 9.58 .
2 Co 4i 35 B 4j 9.58 .
2 Co 4i 36 B 4j 9.59 .
2 Co 4i 37 B 4j 9.73 .
2 Co 4i 38 B 4j 9.74 .
2 Co 4i 39 B 4j 9.68 .
2 Co 4i 40 B 4j 9.56 .
2 Co 4i 41 B 4j 9.87 .
2 Co 4i 42 B 4j 9.67 .
3 Co 4i 4 Co 4i 1.73 .
3 Co 4i 5 Co 4j 9.63 .
3 Co 4i 6 Co 4j 9.96 .
3 Co 4i 7 Co 4j 9.59 .
3 Co 4i 8 Co 4j 9.80 .
3 Co 4i 9 Co 2a 2.27 .
3 Co 4i 10 Co 2a 1.51 .
3 Co 4i 11 B 2e 0.81 .
3 Co 4i 12 B 2e 2.43 .
3 Co 4i 13 B 4i 1.46 .
3 Co 4i 14 B 4i 2.76 .
3 Co 4i 15 B 4i 1.05 .
3 Co 4i 16 B 4i 1.83 .
3 Co 4i 17 B 4j 9.65 .
3 Co 4i 18 B 4j 9.80 .
3 Co 4i 19 B 4j 9.54 .
3 Co 4i 20 B 4j 9.61 .
3 Co 4i 21 B 2f 9.54 .
3 Co 4i 22 B 2f 9.79 .
3 Co 4i 23 B 4i 1.71 .
3 Co 4i 24 B 4i 2.29 .
3 Co 4i 25 B 4i 0.91 .
3 Co 4i 26 B 4i 1.26 .
3 Co 4i 27 B 4i 1.79 .
3 Co 4i 28 B 4i 2.79 .
3 Co 4i 29 B 4i 1.23 .
3 Co 4i 30 B 4i 1.92 .
3 Co 4i 31 B 4j 9.58 .
3 Co 4i 32 B 4j 9.84 .
3 Co 4i 33 B 4j 9.56 .
3 Co 4i 34 B 4j 9.73 .
3 Co 4i 35 B 4j 9.74 .
3 Co 4i 36 B 4j 9.73 .
3 Co 4i 37 B 4j 9.59 .
3 Co 4i 38 B 4j 9.58 .
3 Co 4i 39 B 4j 9.67 .
3 Co 4i 40 B 4j 9.87 .
3 Co 4i 41 B 4j 9.56 .
3 Co 4i 42 B 4j 9.68 .
4 Co 4i 5 Co 4j 9.96 .
4 Co 4i 6 Co 4j 9.63 .
4 Co 4i 7 Co 4j 9.80 .
4 Co 4i 8 Co 4j 9.59 .
4 Co 4i 9 Co 2a 2.27 .
4 Co 4i 10 Co 2a 1.51 .
4 Co 4i 11 B 2e 2.43 .
4 Co 4i 12 B 2e 0.81 .
4 Co 4i 13 B 4i 2.76 .
4 Co 4i 14 B 4i 1.46 .
4 Co 4i 15 B 4i 1.83 .
4 Co 4i 16 B 4i 1.05 .
4 Co 4i 17 B 4j 9.80 .
4 Co 4i 18 B 4j 9.65 .
4 Co 4i 19 B 4j 9.61 .
4 Co 4i 20 B 4j 9.54 .
4 Co 4i 21 B 2f 9.79 .
4 Co 4i 22 B 2f 9.54 .
4 Co 4i 23 B 4i 2.29 .
4 Co 4i 24 B 4i 1.71 .
4 Co 4i 25 B 4i 1.26 .
4 Co 4i 26 B 4i 0.91 .
4 Co 4i 27 B 4i 2.79 .
4 Co 4i 28 B 4i 1.79 .
4 Co 4i 29 B 4i 1.92 .
4 Co 4i 30 B 4i 1.23 .
4 Co 4i 31 B 4j 9.84 .
4 Co 4i 32 B 4j 9.58 .
4 Co 4i 33 B 4j 9.73 .
4 Co 4i 34 B 4j 9.56 .
4 Co 4i 35 B 4j 9.73 .
4 Co 4i 36 B 4j 9.74 .
4 Co 4i 37 B 4j 9.58 .
4 Co 4i 38 B 4j 9.59 .
4 Co 4i 39 B 4j 9.87 .
4 Co 4i 40 B 4j 9.67 .
4 Co 4i 41 B 4j 9.68 .
4 Co 4i 42 B 4j 9.56 .
5 Co 4j 6 Co 4j 2.02 .
5 Co 4j 7 Co 4j 0.73 .
5 Co 4j 8 Co 4j 2.75 .
5 Co 4j 9 Co 2a 9.58 .
5 Co 4j 10 Co 2a 9.68 .
5 Co 4j 11 B 2e 9.55 .
5 Co 4j 12 B 2e 9.85 .
5 Co 4j 13 B 4i 9.56 .
5 Co 4j 14 B 4i 9.72 .
5 Co 4j 15 B 4i 9.59 .
5 Co 4j 16 B 4i 9.89 .
5 Co 4j 17 B 4j 1.44 .
5 Co 4j 18 B 4j 1.93 .
5 Co 4j 19 B 4j 1.87 .
5 Co 4j 20 B 4j 2.50 .
5 Co 4j 21 B 2f 1.07 .
5 Co 4j 22 B 2f 2.70 .
5 Co 4j 23 B 4i 9.60 .
5 Co 4j 24 B 4i 9.65 .
5 Co 4j 25 B 4i 9.68 .
5 Co 4j 26 B 4i 9.78 .
5 Co 4j 27 B 4i 9.54 .
5 Co 4j 28 B 4i 9.66 .
5 Co 4j 29 B 4i 9.60 .
5 Co 4j 30 B 4i 9.80 .
5 Co 4j 31 B 4j 1.11 .
5 Co 4j 32 B 4j 2.26 .
5 Co 4j 33 B 4j 1.27 .
5 Co 4j 34 B 4j 2.75 .
5 Co 4j 35 B 4j 1.38 .
5 Co 4j 36 B 4j 1.27 .
5 Co 4j 37 B 4j 1.95 .
5 Co 4j 38 B 4j 1.92 .
5 Co 4j 39 B 4j 0.69 .
5 Co 4j 40 B 4j 1.57 .
5 Co 4j 41 B 4j 1.36 .
5 Co 4j 42 B 4j 2.25 .
6 Co 4j 7 Co 4j 2.75 .
6 Co 4j 8 Co 4j 0.73 .
6 Co 4j 9 Co 2a 9.58 .
6 Co 4j 10 Co 2a 9.68 .
6 Co 4j 11 B 2e 9.85 .
6 Co 4j 12 B 2e 9.55 .
6 Co 4j 13 B 4i 9.72 .
6 Co 4j 14 B 4i 9.56 .
6 Co 4j 15 B 4i 9.89 .
6 Co 4j 16 B 4i 9.59 .
6 Co 4j 17 B 4j 1.93 .
6 Co 4j 18 B 4j 1.44 .
6 Co 4j 19 B 4j 2.50 .
6 Co 4j 20 B 4j 1.87 .
6 Co 4j 21 B 2f 2.70 .
6 Co 4j 22 B 2f 1.07 .
6 Co 4j 23 B 4i 9.65 .
6 Co 4j 24 B 4i 9.60 .
6 Co 4j 25 B 4i 9.78 .
6 Co 4j 26 B 4i 9.68 .
6 Co 4j 27 B 4i 9.66 .
6 Co 4j 28 B 4i 9.54 .
6 Co 4j 29 B 4i 9.80 .
6 Co 4j 30 B 4i 9.60 .
6 Co 4j 31 B 4j 2.26 .
6 Co 4j 32 B 4j 1.11 .
6 Co 4j 33 B 4j 2.75 .
6 Co 4j 34 B 4j 1.27 .
6 Co 4j 35 B 4j 1.27 .
6 Co 4j 36 B 4j 1.38 .
6 Co 4j 37 B 4j 1.92 .
6 Co 4j 38 B 4j 1.95 .
6 Co 4j 39 B 4j 1.57 .
6 Co 4j 40 B 4j 0.69 .
6 Co 4j 41 B 4j 2.25 .
6 Co 4j 42 B 4j 1.36 .
7 Co 4j 8 Co 4j 2.02 .
7 Co 4j 9 Co 2a 9.68 .
7 Co 4j 10 Co 2a 9.58 .
7 Co 4j 11 B 2e 9.55 .
7 Co 4j 12 B 2e 9.85 .
7 Co 4j 13 B 4i 9.59 .
7 Co 4j 14 B 4i 9.89 .
7 Co 4j 15 B 4i 9.56 .
7 Co 4j 16 B 4i 9.72 .
7 Co 4j 17 B 4j 1.87 .
7 Co 4j 18 B 4j 2.50 .
7 Co 4j 19 B 4j 1.44 .
7 Co 4j 20 B 4j 1.93 .
7 Co 4j 21 B 2f 1.07 .
7 Co 4j 22 B 2f 2.70 .
7 Co 4j 23 B 4i 9.68 .
7 Co 4j 24 B 4i 9.78 .
7 Co 4j 25 B 4i 9.60 .
7 Co 4j 26 B 4i 9.65 .
7 Co 4j 27 B 4i 9.60 .
7 Co 4j 28 B 4i 9.80 .
7 Co 4j 29 B 4i 9.54 .
7 Co 4j 30 B 4i 9.66 .
7 Co 4j 31 B 4j 1.27 .
7 Co 4j 32 B 4j 2.75 .
7 Co 4j 33 B 4j 1.11 .
7 Co 4j 34 B 4j 2.26 .
7 Co 4j 35 B 4j 1.95 .
7 Co 4j 36 B 4j 1.92 .
7 Co 4j 37 B 4j 1.38 .
7 Co 4j 38 B 4j 1.27 .
7 Co 4j 39 B 4j 1.36 .
7 Co 4j 40 B 4j 2.25 .
7 Co 4j 41 B 4j 0.69 .
7 Co 4j 42 B 4j 1.57 .
8 Co 4j 9 Co 2a 9.68 .
8 Co 4j 10 Co 2a 9.58 .
8 Co 4j 11 B 2e 9.85 .
8 Co 4j 12 B 2e 9.55 .
8 Co 4j 13 B 4i 9.89 .
8 Co 4j 14 B 4i 9.59 .
8 Co 4j 15 B 4i 9.72 .
8 Co 4j 16 B 4i 9.56 .
8 Co 4j 17 B 4j 2.50 .
8 Co 4j 18 B 4j 1.87 .
8 Co 4j 19 B 4j 1.93 .
8 Co 4j 20 B 4j 1.44 .
8 Co 4j 21 B 2f 2.70 .
8 Co 4j 22 B 2f 1.07 .
8 Co 4j 23 B 4i 9.78 .
8 Co 4j 24 B 4i 9.68 .
8 Co 4j 25 B 4i 9.65 .
8 Co 4j 26 B 4i 9.60 .
8 Co 4j 27 B 4i 9.80 .
8 Co 4j 28 B 4i 9.60 .
8 Co 4j 29 B 4i 9.66 .
8 Co 4j 30 B 4i 9.54 .
8 Co 4j 31 B 4j 2.75 .
8 Co 4j 32 B 4j 1.27 .
8 Co 4j 33 B 4j 2.26 .
8 Co 4j 34 B 4j 1.11 .
8 Co 4j 35 B 4j 1.92 .
8 Co 4j 36 B 4j 1.95 .
8 Co 4j 37 B 4j 1.27 .
8 Co 4j 38 B 4j 1.38 .
8 Co 4j 39 B 4j 2.25 .
8 Co 4j 40 B 4j 1.36 .
8 Co 4j 41 B 4j 1.57 .
8 Co 4j 42 B 4j 0.69 .
9 Co 2a 10 Co 2a 2.73 .
9 Co 2a 11 B 2e 1.51 .
9 Co 2a 12 B 2e 1.51 .
9 Co 2a 13 B 4i 1.08 .
9 Co 2a 14 B 4i 1.08 .
9 Co 2a 15 B 4i 1.95 .
9 Co 2a 16 B 4i 1.95 .
9 Co 2a 17 B 4j 9.64 .
9 Co 2a 18 B 4j 9.64 .
9 Co 2a 19 B 4j 9.92 .
9 Co 2a 20 B 4j 9.92 .
9 Co 2a 21 B 2f 9.69 .
9 Co 2a 22 B 2f 9.69 .
9 Co 2a 23 B 4i 0.97 .
9 Co 2a 24 B 4i 0.97 .
9 Co 2a 25 B 4i 2.52 .
9 Co 2a 26 B 4i 2.52 .
9 Co 2a 27 B 4i 0.58 .
9 Co 2a 28 B 4i 0.58 .
9 Co 2a 29 B 4i 2.16 .
9 Co 2a 30 B 4i 2.16 .
9 Co 2a 31 B 4j 9.64 .
9 Co 2a 32 B 4j 9.64 .
9 Co 2a 33 B 4j 9.71 .
9 Co 2a 34 B 4j 9.71 .
9 Co 2a 35 B 4j 9.56 .
9 Co 2a 36 B 4j 9.56 .
9 Co 2a 37 B 4j 9.93 .
9 Co 2a 38 B 4j 9.93 .
9 Co 2a 39 B 4j 9.55 .
9 Co 2a 40 B 4j 9.55 .
9 Co 2a 41 B 4j 9.82 .
9 Co 2a 42 B 4j 9.82 .
10 Co 2a 11 B 2e 1.51 .
10 Co 2a 12 B 2e 1.51 .
10 Co 2a 13 B 4i 1.95 .
10 Co 2a 14 B 4i 1.95 .
10 Co 2a 15 B 4i 1.08 .
10 Co 2a 16 B 4i 1.08 .
10 Co 2a 17 B 4j 9.92 .
10 Co 2a 18 B 4j 9.92 .
10 Co 2a 19 B 4j 9.64 .
10 Co 2a 20 B 4j 9.64 .
10 Co 2a 21 B 2f 9.69 .
10 Co 2a 22 B 2f 9.69 .
10 Co 2a 23 B 4i 2.52 .
10 Co 2a 24 B 4i 2.52 .
10 Co 2a 25 B 4i 0.97 .
10 Co 2a 26 B 4i 0.97 .
10 Co 2a 27 B 4i 2.16 .
10 Co 2a 28 B 4i 2.16 .
10 Co 2a 29 B 4i 0.58 .
10 Co 2a 30 B 4i 0.58 .
10 Co 2a 31 B 4j 9.71 .
10 Co 2a 32 B 4j 9.71 .
10 Co 2a 33 B 4j 9.64 .
10 Co 2a 34 B 4j 9.64 .
10 Co 2a 35 B 4j 9.93 .
10 Co 2a 36 B 4j 9.93 .
10 Co 2a 37 B 4j 9.56 .
10 Co 2a 38 B 4j 9.56 .
10 Co 2a 39 B 4j 9.82 .
10 Co 2a 40 B 4j 9.82 .
10 Co 2a 41 B 4j 9.55 .
10 Co 2a 42 B 4j 9.55 .
11 B 2e 12 B 2e 3.02 .
11 B 2e 13 B 4i 1.35 .
11 B 2e 14 B 4i 2.25 .
11 B 2e 15 B 4i 1.35 .
11 B 2e 16 B 4i 2.25 .
11 B 2e 17 B 4j 9.61 .
11 B 2e 18 B 4j 9.72 .
11 B 2e 19 B 4j 9.61 .
11 B 2e 20 B 4j 9.72 .
11 B 2e 21 B 2f 9.54 .
11 B 2e 22 B 2f 9.97 .
11 B 2e 23 B 4i 1.71 .
11 B 2e 24 B 4i 1.76 .
11 B 2e 25 B 4i 1.71 .
11 B 2e 26 B 4i 1.76 .
11 B 2e 27 B 4i 0.99 .
11 B 2e 28 B 4i 2.06 .
11 B 2e 29 B 4i 0.99 .
11 B 2e 30 B 4i 2.06 .
11 B 2e 31 B 4j 9.62 .
11 B 2e 32 B 4j 9.85 .
11 B 2e 33 B 4j 9.62 .
11 B 2e 34 B 4j 9.85 .
11 B 2e 35 B 4j 9.72 .
11 B 2e 36 B 4j 9.63 .
11 B 2e 37 B 4j 9.72 .
11 B 2e 38 B 4j 9.63 .
11 B 2e 39 B 4j 9.57 .
11 B 2e 40 B 4j 9.76 .
11 B 2e 41 B 4j 9.57 .
11 B 2e 42 B 4j 9.76 .
12 B 2e 13 B 4i 2.25 .
12 B 2e 14 B 4i 1.35 .
12 B 2e 15 B 4i 2.25 .
12 B 2e 16 B 4i 1.35 .
12 B 2e 17 B 4j 9.72 .
12 B 2e 18 B 4j 9.61 .
12 B 2e 19 B 4j 9.72 .
12 B 2e 20 B 4j 9.61 .
12 B 2e 21 B 2f 9.97 .
12 B 2e 22 B 2f 9.54 .
12 B 2e 23 B 4i 1.76 .
12 B 2e 24 B 4i 1.71 .
12 B 2e 25 B 4i 1.76 .
12 B 2e 26 B 4i 1.71 .
12 B 2e 27 B 4i 2.06 .
12 B 2e 28 B 4i 0.99 .
12 B 2e 29 B 4i 2.06 .
12 B 2e 30 B 4i 0.99 .
12 B 2e 31 B 4j 9.85 .
12 B 2e 32 B 4j 9.62 .
12 B 2e 33 B 4j 9.85 .
12 B 2e 34 B 4j 9.62 .
12 B 2e 35 B 4j 9.63 .
12 B 2e 36 B 4j 9.72 .
12 B 2e 37 B 4j 9.63 .
12 B 2e 38 B 4j 9.72 .
12 B 2e 39 B 4j 9.76 .
12 B 2e 40 B 4j 9.57 .
12 B 2e 41 B 4j 9.76 .
12 B 2e 42 B 4j 9.57 .
13 B 4i 14 B 4i 2.15 .
13 B 4i 15 B 4i 0.97 .
13 B 4i 16 B 4i 3.00 .
13 B 4i 17 B 4j 9.58 .
13 B 4i 18 B 4j 9.65 .
13 B 4i 19 B 4j 9.68 .
13 B 4i 20 B 4j 9.82 .
13 B 4i 21 B 2f 9.61 .
13 B 4i 22 B 2f 9.80 .
13 B 4i 23 B 4i 0.58 .
13 B 4i 24 B 4i 1.89 .
13 B 4i 25 B 4i 1.50 .
13 B 4i 26 B 4i 2.63 .
13 B 4i 27 B 4i 0.73 .
13 B 4i 28 B 4i 1.56 .
13 B 4i 29 B 4i 1.44 .
13 B 4i 30 B 4i 2.49 .
13 B 4i 31 B 4j 9.54 .
13 B 4i 32 B 4j 9.82 .
13 B 4i 33 B 4j 9.56 .
13 B 4i 34 B 4j 9.94 .
13 B 4i 35 B 4j 9.57 .
13 B 4i 36 B 4j 9.68 .
13 B 4i 37 B 4j 9.70 .
13 B 4i 38 B 4j 9.82 .
13 B 4i 39 B 4j 9.61 .
13 B 4i 40 B 4j 9.62 .
13 B 4i 41 B 4j 9.70 .
13 B 4i 42 B 4j 9.79 .
14 B 4i 15 B 4i 3.00 .
14 B 4i 16 B 4i 0.97 .
14 B 4i 17 B 4j 9.65 .
14 B 4i 18 B 4j 9.58 .
14 B 4i 19 B 4j 9.82 .
14 B 4i 20 B 4j 9.68 .
14 B 4i 21 B 2f 9.80 .
14 B 4i 22 B 2f 9.61 .
14 B 4i 23 B 4i 1.89 .
14 B 4i 24 B 4i 0.58 .
14 B 4i 25 B 4i 2.63 .
14 B 4i 26 B 4i 1.50 .
14 B 4i 27 B 4i 1.56 .
14 B 4i 28 B 4i 0.73 .
14 B 4i 29 B 4i 2.49 .
14 B 4i 30 B 4i 1.44 .
14 B 4i 31 B 4j 9.82 .
14 B 4i 32 B 4j 9.54 .
14 B 4i 33 B 4j 9.94 .
14 B 4i 34 B 4j 9.56 .
14 B 4i 35 B 4j 9.68 .
14 B 4i 36 B 4j 9.57 .
14 B 4i 37 B 4j 9.82 .
14 B 4i 38 B 4j 9.70 .
14 B 4i 39 B 4j 9.62 .
14 B 4i 40 B 4j 9.61 .
14 B 4i 41 B 4j 9.79 .
14 B 4i 42 B 4j 9.70 .
15 B 4i 16 B 4i 2.15 .
15 B 4i 17 B 4j 9.68 .
15 B 4i 18 B 4j 9.82 .
15 B 4i 19 B 4j 9.58 .
15 B 4i 20 B 4j 9.65 .
15 B 4i 21 B 2f 9.61 .
15 B 4i 22 B 2f 9.80 .
15 B 4i 23 B 4i 1.50 .
15 B 4i 24 B 4i 2.63 .
15 B 4i 25 B 4i 0.58 .
15 B 4i 26 B 4i 1.89 .
15 B 4i 27 B 4i 1.44 .
15 B 4i 28 B 4i 2.49 .
15 B 4i 29 B 4i 0.73 .
15 B 4i 30 B 4i 1.56 .
15 B 4i 31 B 4j 9.56 .
15 B 4i 32 B 4j 9.94 .
15 B 4i 33 B 4j 9.54 .
15 B 4i 34 B 4j 9.82 .
15 B 4i 35 B 4j 9.70 .
15 B 4i 36 B 4j 9.82 .
15 B 4i 37 B 4j 9.57 .
15 B 4i 38 B 4j 9.68 .
15 B 4i 39 B 4j 9.70 .
15 B 4i 40 B 4j 9.79 .
15 B 4i 41 B 4j 9.61 .
15 B 4i 42 B 4j 9.62 .
16 B 4i 17 B 4j 9.82 .
16 B 4i 18 B 4j 9.68 .
16 B 4i 19 B 4j 9.65 .
16 B 4i 20 B 4j 9.58 .
16 B 4i 21 B 2f 9.80 .
16 B 4i 22 B 2f 9.61 .
16 B 4i 23 B 4i 2.63 .
16 B 4i 24 B 4i 1.50 .
16 B 4i 25 B 4i 1.89 .
16 B 4i 26 B 4i 0.58 .
16 B 4i 27 B 4i 2.49 .
16 B 4i 28 B 4i 1.44 .
16 B 4i 29 B 4i 1.56 .
16 B 4i 30 B 4i 0.73 .
16 B 4i 31 B 4j 9.94 .
16 B 4i 32 B 4j 9.56 .
16 B 4i 33 B 4j 9.82 .
16 B 4i 34 B 4j 9.54 .
16 B 4i 35 B 4j 9.82 .
16 B 4i 36 B 4j 9.70 .
16 B 4i 37 B 4j 9.68 .
16 B 4i 38 B 4j 9.57 .
16 B 4i 39 B 4j 9.79 .
16 B 4i 40 B 4j 9.70 .
16 B 4i 41 B 4j 9.62 .
16 B 4i 42 B 4j 9.61 .
17 B 4j 18 B 4j 0.77 .
17 B 4j 19 B 4j 1.96 .
17 B 4j 20 B 4j 2.73 .
17 B 4j 21 B 2f 1.03 .
17 B 4j 22 B 2f 1.78 .
17 B 4j 23 B 4i 9.54 .
17 B 4j 24 B 4i 9.57 .
17 B 4j 25 B 4i 9.75 .
17 B 4j 26 B 4i 9.92 .
17 B 4j 27 B 4i 9.63 .
17 B 4j 28 B 4i 9.68 .
17 B 4j 29 B 4i 9.79 .
17 B 4j 30 B 4i 9.96 .
17 B 4j 31 B 4j 0.89 .
17 B 4j 32 B 4j 1.57 .
17 B 4j 33 B 4j 1.34 .
17 B 4j 34 B 4j 2.06 .
17 B 4j 35 B 4j 0.71 .
17 B 4j 36 B 4j 0.73 .
17 B 4j 37 B 4j 2.38 .
17 B 4j 38 B 4j 2.47 .
17 B 4j 39 B 4j 0.92 .
17 B 4j 40 B 4j 1.25 .
17 B 4j 41 B 4j 2.14 .
17 B 4j 42 B 4j 2.86 .
18 B 4j 19 B 4j 2.73 .
18 B 4j 20 B 4j 1.96 .
18 B 4j 21 B 2f 1.78 .
18 B 4j 22 B 2f 1.03 .
18 B 4j 23 B 4i 9.57 .
18 B 4j 24 B 4i 9.54 .
18 B 4j 25 B 4i 9.92 .
18 B 4j 26 B 4i 9.75 .
18 B 4j 27 B 4i 9.68 .
18 B 4j 28 B 4i 9.63 .
18 B 4j 29 B 4i 9.96 .
18 B 4j 30 B 4i 9.79 .
18 B 4j 31 B 4j 1.57 .
18 B 4j 32 B 4j 0.89 .
18 B 4j 33 B 4j 2.06 .
18 B 4j 34 B 4j 1.34 .
18 B 4j 35 B 4j 0.73 .
18 B 4j 36 B 4j 0.71 .
18 B 4j 37 B 4j 2.47 .
18 B 4j 38 B 4j 2.38 .
18 B 4j 39 B 4j 1.25 .
18 B 4j 40 B 4j 0.92 .
18 B 4j 41 B 4j 2.86 .
18 B 4j 42 B 4j 2.14 .
19 B 4j 20 B 4j 0.77 .
19 B 4j 21 B 2f 1.03 .
19 B 4j 22 B 2f 1.78 .
19 B 4j 23 B 4i 9.75 .
19 B 4j 24 B 4i 9.92 .
19 B 4j 25 B 4i 9.54 .
19 B 4j 26 B 4i 9.57 .
19 B 4j 27 B 4i 9.79 .
19 B 4j 28 B 4i 9.96 .
19 B 4j 29 B 4i 9.63 .
19 B 4j 30 B 4i 9.68 .
19 B 4j 31 B 4j 1.34 .
19 B 4j 32 B 4j 2.06 .
19 B 4j 33 B 4j 0.89 .
19 B 4j 34 B 4j 1.57 .
19 B 4j 35 B 4j 2.38 .
19 B 4j 36 B 4j 2.47 .
19 B 4j 37 B 4j 0.71 .
19 B 4j 38 B 4j 0.73 .
19 B 4j 39 B 4j 2.14 .
19 B 4j 40 B 4j 2.86 .
19 B 4j 41 B 4j 0.92 .
19 B 4j 42 B 4j 1.25 .
20 B 4j 21 B 2f 1.78 .
20 B 4j 22 B 2f 1.03 .
20 B 4j 23 B 4i 9.92 .
20 B 4j 24 B 4i 9.75 .
20 B 4j 25 B 4i 9.57 .
20 B 4j 26 B 4i 9.54 .
20 B 4j 27 B 4i 9.96 .
20 B 4j 28 B 4i 9.79 .
20 B 4j 29 B 4i 9.68 .
20 B 4j 30 B 4i 9.63 .
20 B 4j 31 B 4j 2.06 .
20 B 4j 32 B 4j 1.34 .
20 B 4j 33 B 4j 1.57 .
20 B 4j 34 B 4j 0.89 .
20 B 4j 35 B 4j 2.47 .
20 B 4j 36 B 4j 2.38 .
20 B 4j 37 B 4j 0.73 .
20 B 4j 38 B 4j 0.71 .
20 B 4j 39 B 4j 2.86 .
20 B 4j 40 B 4j 2.14 .
20 B 4j 41 B 4j 1.25 .
20 B 4j 42 B 4j 0.92 .
21 B 2f 22 B 2f 2.80 .
21 B 2f 23 B 4i 9.62 .
21 B 2f 24 B 4i 9.69 .
21 B 2f 25 B 4i 9.62 .
21 B 2f 26 B 4i 9.69 .
21 B 2f 27 B 4i 9.62 .
21 B 2f 28 B 4i 9.79 .
21 B 2f 29 B 4i 9.62 .
21 B 2f 30 B 4i 9.79 .
21 B 2f 31 B 4j 0.85 .
21 B 2f 32 B 4j 2.48 .
21 B 2f 33 B 4j 0.85 .
21 B 2f 34 B 4j 2.48 .
21 B 2f 35 B 4j 1.61 .
21 B 2f 36 B 4j 1.45 .
21 B 2f 37 B 4j 1.61 .
21 B 2f 38 B 4j 1.45 .
21 B 2f 39 B 4j 1.13 .
21 B 2f 40 B 4j 2.18 .
21 B 2f 41 B 4j 1.13 .
21 B 2f 42 B 4j 2.18 .
22 B 2f 23 B 4i 9.69 .
22 B 2f 24 B 4i 9.62 .
22 B 2f 25 B 4i 9.69 .
22 B 2f 26 B 4i 9.62 .
22 B 2f 27 B 4i 9.79 .
22 B 2f 28 B 4i 9.62 .
22 B 2f 29 B 4i 9.79 .
22 B 2f 30 B 4i 9.62 .
22 B 2f 31 B 4j 2.48 .
22 B 2f 32 B 4j 0.85 .
22 B 2f 33 B 4j 2.48 .
22 B 2f 34 B 4j 0.85 .
22 B 2f 35 B 4j 1.45 .
22 B 2f 36 B 4j 1.61 .
22 B 2f 37 B 4j 1.45 .
22 B 2f 38 B 4j 1.61 .
22 B 2f 39 B 4j 2.18 .
22 B 2f 40 B 4j 1.13 .
22 B 2f 41 B 4j 2.18 .
22 B 2f 42 B 4j 1.13 .
23 B 4i 24 B 4i 1.36 .
23 B 4i 25 B 4i 1.99 .
23 B 4i 26 B 4i 2.96 .
23 B 4i 27 B 4i 0.96 .
23 B 4i 28 B 4i 1.27 .
23 B 4i 29 B 4i 2.02 .
23 B 4i 30 B 4i 2.67 .
23 B 4i 31 B 4j 9.55 .
23 B 4i 32 B 4j 9.70 .
23 B 4i 33 B 4j 9.61 .
23 B 4i 34 B 4j 9.79 .
23 B 4i 35 B 4j 9.53 .
23 B 4i 36 B 4j 9.61 .
23 B 4i 37 B 4j 9.80 .
23 B 4i 38 B 4j 9.90 .
23 B 4i 39 B 4j 9.63 .
23 B 4i 40 B 4j 9.57 .
23 B 4i 41 B 4j 9.82 .
23 B 4i 42 B 4j 9.90 .
24 B 4i 25 B 4i 2.96 .
24 B 4i 26 B 4i 1.99 .
24 B 4i 27 B 4i 1.27 .
24 B 4i 28 B 4i 0.96 .
24 B 4i 29 B 4i 2.67 .
24 B 4i 30 B 4i 2.02 .
24 B 4i 31 B 4j 9.70 .
24 B 4i 32 B 4j 9.55 .
24 B 4i 33 B 4j 9.79 .
24 B 4i 34 B 4j 9.61 .
24 B 4i 35 B 4j 9.61 .
24 B 4i 36 B 4j 9.53 .
24 B 4i 37 B 4j 9.90 .
24 B 4i 38 B 4j 9.80 .
24 B 4i 39 B 4j 9.57 .
24 B 4i 40 B 4j 9.63 .
24 B 4i 41 B 4j 9.90 .
24 B 4i 42 B 4j 9.82 .
25 B 4i 26 B 4i 1.36 .
25 B 4i 27 B 4i 2.02 .
25 B 4i 28 B 4i 2.67 .
25 B 4i 29 B 4i 0.96 .
25 B 4i 30 B 4i 1.27 .
25 B 4i 31 B 4j 9.61 .
25 B 4i 32 B 4j 9.79 .
25 B 4i 33 B 4j 9.55 .
25 B 4i 34 B 4j 9.70 .
25 B 4i 35 B 4j 9.80 .
25 B 4i 36 B 4j 9.90 .
25 B 4i 37 B 4j 9.53 .
25 B 4i 38 B 4j 9.61 .
25 B 4i 39 B 4j 9.82 .
25 B 4i 40 B 4j 9.90 .
25 B 4i 41 B 4j 9.63 .
25 B 4i 42 B 4j 9.57 .
26 B 4i 27 B 4i 2.67 .
26 B 4i 28 B 4i 2.02 .
26 B 4i 29 B 4i 1.27 .
26 B 4i 30 B 4i 0.96 .
26 B 4i 31 B 4j 9.79 .
26 B 4i 32 B 4j 9.61 .
26 B 4i 33 B 4j 9.70 .
26 B 4i 34 B 4j 9.55 .
26 B 4i 35 B 4j 9.90 .
26 B 4i 36 B 4j 9.80 .
26 B 4i 37 B 4j 9.61 .
26 B 4i 38 B 4j 9.53 .
26 B 4i 39 B 4j 9.90 .
26 B 4i 40 B 4j 9.82 .
26 B 4i 41 B 4j 9.57 .
26 B 4i 42 B 4j 9.63 .
27 B 4i 28 B 4i 1.15 .
27 B 4i 29 B 4i 1.59 .
27 B 4i 30 B 4i 2.73 .
27 B 4i 31 B 4j 9.59 .
27 B 4i 32 B 4j 9.72 .
27 B 4i 33 B 4j 9.64 .
27 B 4i 34 B 4j 9.82 .
27 B 4i 35 B 4j 9.58 .
27 B 4i 36 B 4j 9.58 .
27 B 4i 37 B 4j 9.80 .
27 B 4i 38 B 4j 9.81 .
27 B 4i 39 B 4j 9.54 .
27 B 4i 40 B 4j 9.59 .
27 B 4i 41 B 4j 9.69 .
27 B 4i 42 B 4j 9.89 .
28 B 4i 29 B 4i 2.73 .
28 B 4i 30 B 4i 1.59 .
28 B 4i 31 B 4j 9.72 .
28 B 4i 32 B 4j 9.59 .
28 B 4i 33 B 4j 9.82 .
28 B 4i 34 B 4j 9.64 .
28 B 4i 35 B 4j 9.58 .
28 B 4i 36 B 4j 9.58 .
28 B 4i 37 B 4j 9.81 .
28 B 4i 38 B 4j 9.80 .
28 B 4i 39 B 4j 9.59 .
28 B 4i 40 B 4j 9.54 .
28 B 4i 41 B 4j 9.89 .
28 B 4i 42 B 4j 9.69 .
29 B 4i 30 B 4i 1.15 .
29 B 4i 31 B 4j 9.64 .
29 B 4i 32 B 4j 9.82 .
29 B 4i 33 B 4j 9.59 .
29 B 4i 34 B 4j 9.72 .
29 B 4i 35 B 4j 9.80 .
29 B 4i 36 B 4j 9.81 .
29 B 4i 37 B 4j 9.58 .
29 B 4i 38 B 4j 9.58 .
29 B 4i 39 B 4j 9.69 .
29 B 4i 40 B 4j 9.89 .
29 B 4i 41 B 4j 9.54 .
29 B 4i 42 B 4j 9.59 .
30 B 4i 31 B 4j 9.82 .
30 B 4i 32 B 4j 9.64 .
30 B 4i 33 B 4j 9.72 .
30 B 4i 34 B 4j 9.59 .
30 B 4i 35 B 4j 9.81 .
30 B 4i 36 B 4j 9.80 .
30 B 4i 37 B 4j 9.58 .
30 B 4i 38 B 4j 9.58 .
30 B 4i 39 B 4j 9.89 .
30 B 4i 40 B 4j 9.69 .
30 B 4i 41 B 4j 9.59 .
30 B 4i 42 B 4j 9.54 .
31 B 4j 32 B 4j 2.43 .
31 B 4j 33 B 4j 0.51 .
31 B 4j 34 B 4j 2.91 .
31 B 4j 35 B 4j 1.07 .
31 B 4j 36 B 4j 1.60 .
31 B 4j 37 B 4j 1.58 .
31 B 4j 38 B 4j 2.01 .
31 B 4j 39 B 4j 1.59 .
31 B 4j 40 B 4j 1.59 .
31 B 4j 41 B 4j 1.87 .
31 B 4j 42 B 4j 2.09 .
32 B 4j 33 B 4j 2.91 .
32 B 4j 34 B 4j 0.51 .
32 B 4j 35 B 4j 1.60 .
32 B 4j 36 B 4j 1.07 .
32 B 4j 37 B 4j 2.01 .
32 B 4j 38 B 4j 1.58 .
32 B 4j 39 B 4j 1.59 .
32 B 4j 40 B 4j 1.59 .
32 B 4j 41 B 4j 2.09 .
32 B 4j 42 B 4j 1.87 .
33 B 4j 34 B 4j 2.43 .
33 B 4j 35 B 4j 1.58 .
33 B 4j 36 B 4j 2.01 .
33 B 4j 37 B 4j 1.07 .
33 B 4j 38 B 4j 1.60 .
33 B 4j 39 B 4j 1.87 .
33 B 4j 40 B 4j 2.09 .
33 B 4j 41 B 4j 1.59 .
33 B 4j 42 B 4j 1.59 .
34 B 4j 35 B 4j 2.01 .
34 B 4j 36 B 4j 1.58 .
34 B 4j 37 B 4j 1.60 .
34 B 4j 38 B 4j 1.07 .
34 B 4j 39 B 4j 2.09 .
34 B 4j 40 B 4j 1.87 .
34 B 4j 41 B 4j 1.59 .
34 B 4j 42 B 4j 1.59 .
35 B 4j 36 B 4j 1.23 .
35 B 4j 37 B 4j 2.63 .
35 B 4j 38 B 4j 2.99 .
35 B 4j 39 B 4j 1.42 .
35 B 4j 40 B 4j 0.57 .
35 B 4j 41 B 4j 2.65 .
35 B 4j 42 B 4j 2.38 .
36 B 4j 37 B 4j 2.99 .
36 B 4j 38 B 4j 2.63 .
36 B 4j 39 B 4j 0.57 .
36 B 4j 40 B 4j 1.42 .
36 B 4j 41 B 4j 2.38 .
36 B 4j 42 B 4j 2.65 .
37 B 4j 38 B 4j 1.23 .
37 B 4j 39 B 4j 2.65 .
37 B 4j 40 B 4j 2.38 .
37 B 4j 41 B 4j 1.42 .
37 B 4j 42 B 4j 0.57 .
38 B 4j 39 B 4j 2.38 .
38 B 4j 40 B 4j 2.65 .
38 B 4j 41 B 4j 0.57 .
38 B 4j 42 B 4j 1.42 .
39 B 4j 40 B 4j 1.34 .
39 B 4j 41 B 4j 1.89 .
39 B 4j 42 B 4j 2.93 .
40 B 4j 41 B 4j 2.93 .
40 B 4j 42 B 4j 1.89 .
41 B 4j 42 B 4j 1.34 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1194572
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