Material:

Zr2Co16B

ID:

MMD-582

Explore database:

Compounds with the same formula: Zr2Co16B (4 entries found)
Compounds with the same elements: Zr-Co-B (50 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zr2Co16B

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

9.2379

b (Å)

8.0069

c (Å)

6.0880

α (deg.)

90.000

β (deg.)

98.269

γ (deg.)

90.000

Volume (Å3)

445.634

Density (g/cm3)

8.467

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-127.5 meV/atom

Formation energy above hull

43.4 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr2Co16B

4 entries found

Compounds with the same elements: Zr-Co-B

50 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-B system

6 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

42.11 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

1.10 T (= 875.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.22 MJ/m3 (= -0.60 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.14 MJ/m3 (= -0.39 meV/cell)

Magnetic anisotropy constant, Kb-a

0.08 MJ/m3 (= 0.22 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.48

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 B 2d 0.000000 0.500000 0.500000 -0.08 . .
2 B 2d 0.500000 0.000000 0.500000 -0.08 . .
3 Co 4g 0.000000 0.796100 0.000000 1.47 . .
4 Co 4g 0.000000 0.203900 0.000000 1.47 . .
5 Co 4g 0.500000 0.296100 0.000000 1.47 . .
6 Co 4g 0.500000 0.703900 0.000000 1.47 . .
7 Co 8j 0.859930 0.358080 0.701490 1.42 . .
8 Co 8j 0.140070 0.641920 0.298510 1.42 . .
9 Co 8j 0.140070 0.358080 0.298510 1.42 . .
10 Co 8j 0.859930 0.641920 0.701490 1.42 . .
11 Co 8j 0.359930 0.858080 0.701490 1.42 . .
12 Co 8j 0.640070 0.141920 0.298510 1.42 . .
13 Co 8j 0.640070 0.858080 0.298510 1.42 . .
14 Co 8j 0.359930 0.141920 0.701490 1.42 . .
15 Co 4e 0.250000 0.250000 0.000000 1.53 . .
16 Co 4e 0.750000 0.750000 0.000000 1.53 . .
17 Co 4e 0.750000 0.250000 0.000000 1.53 . .
18 Co 4e 0.250000 0.750000 0.000000 1.53 . .
19 Co 4i 0.400850 0.000000 0.102560 1.59 . .
20 Co 4i 0.599150 0.000000 0.897440 1.59 . .
21 Co 4i 0.900850 0.500000 0.102560 1.59 . .
22 Co 4i 0.099150 0.500000 0.897440 1.59 . .
23 Co 8j 0.100920 0.260590 0.646700 1.34 . .
24 Co 8j 0.899080 0.739410 0.353300 1.34 . .
25 Co 8j 0.899080 0.260590 0.353300 1.34 . .
26 Co 8j 0.100920 0.739410 0.646700 1.34 . .
27 Co 8j 0.600920 0.760590 0.646700 1.34 . .
28 Co 8j 0.399080 0.239410 0.353300 1.34 . .
29 Co 8j 0.399080 0.760590 0.353300 1.34 . .
30 Co 8j 0.600920 0.239410 0.646700 1.34 . .
31 Co 4i 0.850640 0.000000 0.165650 1.44 . .
32 Co 4i 0.149360 0.000000 0.834350 1.44 . .
33 Co 4i 0.350640 0.500000 0.165650 1.44 . .
34 Co 4i 0.649360 0.500000 0.834350 1.44 . .
35 Zr 4i 0.844670 0.000000 0.658140 -0.34 . .
36 Zr 4i 0.155330 0.000000 0.341860 -0.34 . .
37 Zr 4i 0.344670 0.500000 0.658140 -0.34 . .
38 Zr 4i 0.655330 0.500000 0.341860 -0.34 . .
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 B 2d 2 B 2d 6.11 .
1 B 2d 3 Co 4g 3.86 .
1 B 2d 4 Co 4g 3.86 .
1 B 2d 5 Co 4g 5.41 .
1 B 2d 6 Co 4g 5.41 .
1 B 2d 7 Co 8j 2.22 .
1 B 2d 8 Co 8j 2.22 .
1 B 2d 9 Co 8j 2.22 .
1 B 2d 10 Co 8j 2.22 .
1 B 2d 11 Co 8j 4.43 .
1 B 2d 12 Co 8j 4.43 .
1 B 2d 13 Co 8j 4.43 .
1 B 2d 14 Co 8j 4.43 .
1 B 2d 15 Co 4e 4.07 .
1 B 2d 16 Co 4e 4.07 .
1 B 2d 17 Co 4e 4.07 .
1 B 2d 18 Co 4e 4.07 .
1 B 2d 19 Co 4i 6.18 .
1 B 2d 20 Co 4i 6.18 .
1 B 2d 21 Co 4i 2.46 .
1 B 2d 22 Co 4i 2.46 .
1 B 2d 23 Co 8j 2.26 .
1 B 2d 24 Co 8j 2.26 .
1 B 2d 25 Co 8j 2.26 .
1 B 2d 26 Co 8j 2.26 .
1 B 2d 27 Co 8j 4.44 .
1 B 2d 28 Co 8j 4.44 .
1 B 2d 29 Co 8j 4.44 .
1 B 2d 30 Co 8j 4.44 .
1 B 2d 31 Co 4i 4.61 .
1 B 2d 32 Co 4i 4.61 .
1 B 2d 33 Co 4i 4.07 .
1 B 2d 34 Co 4i 4.07 .
1 B 2d 35 Zr 4i 4.41 .
1 B 2d 36 Zr 4i 4.41 .
1 B 2d 37 Zr 4i 3.19 .
1 B 2d 38 Zr 4i 3.19 .
2 B 2d 3 Co 4g 5.41 .
2 B 2d 4 Co 4g 5.41 .
2 B 2d 5 Co 4g 3.86 .
2 B 2d 6 Co 4g 3.86 .
2 B 2d 7 Co 8j 4.43 .
2 B 2d 8 Co 8j 4.43 .
2 B 2d 9 Co 8j 4.43 .
2 B 2d 10 Co 8j 4.43 .
2 B 2d 11 Co 8j 2.22 .
2 B 2d 12 Co 8j 2.22 .
2 B 2d 13 Co 8j 2.22 .
2 B 2d 14 Co 8j 2.22 .
2 B 2d 15 Co 4e 4.07 .
2 B 2d 16 Co 4e 4.07 .
2 B 2d 17 Co 4e 4.07 .
2 B 2d 18 Co 4e 4.07 .
2 B 2d 19 Co 4i 2.46 .
2 B 2d 20 Co 4i 2.46 .
2 B 2d 21 Co 4i 6.18 .
2 B 2d 22 Co 4i 6.18 .
2 B 2d 23 Co 8j 4.44 .
2 B 2d 24 Co 8j 4.44 .
2 B 2d 25 Co 8j 4.44 .
2 B 2d 26 Co 8j 4.44 .
2 B 2d 27 Co 8j 2.26 .
2 B 2d 28 Co 8j 2.26 .
2 B 2d 29 Co 8j 2.26 .
2 B 2d 30 Co 8j 2.26 .
2 B 2d 31 Co 4i 4.07 .
2 B 2d 32 Co 4i 4.07 .
2 B 2d 33 Co 4i 4.61 .
2 B 2d 34 Co 4i 4.61 .
2 B 2d 35 Zr 4i 3.19 .
2 B 2d 36 Zr 4i 3.19 .
2 B 2d 37 Zr 4i 4.41 .
2 B 2d 38 Zr 4i 4.41 .
3 Co 4g 4 Co 4g 3.27 .
3 Co 4g 5 Co 4g 6.11 .
3 Co 4g 6 Co 4g 4.68 .
3 Co 4g 7 Co 8j 4.07 .
3 Co 4g 8 Co 8j 2.41 .
3 Co 4g 9 Co 8j 4.07 .
3 Co 4g 10 Co 8j 2.41 .
3 Co 4g 11 Co 8j 4.04 .
3 Co 4g 12 Co 8j 4.87 .
3 Co 4g 13 Co 8j 4.04 .
3 Co 4g 14 Co 8j 4.87 .
3 Co 4g 15 Co 4e 4.31 .
3 Co 4g 16 Co 4e 2.34 .
3 Co 4g 17 Co 4e 4.31 .
3 Co 4g 18 Co 4e 2.34 .
3 Co 4g 19 Co 4i 4.01 .
3 Co 4g 20 Co 4i 4.01 .
3 Co 4g 21 Co 4i 2.65 .
3 Co 4g 22 Co 4i 2.65 .
3 Co 4g 23 Co 8j 4.46 .
3 Co 4g 24 Co 8j 2.51 .
3 Co 4g 25 Co 8j 4.46 .
3 Co 4g 26 Co 8j 2.51 .
3 Co 4g 27 Co 8j 4.00 .
3 Co 4g 28 Co 8j 5.34 .
3 Co 4g 29 Co 8j 4.00 .
3 Co 4g 30 Co 8j 5.34 .
3 Co 4g 31 Co 4i 2.45 .
3 Co 4g 32 Co 4i 2.45 .
3 Co 4g 33 Co 4i 4.02 .
3 Co 4g 34 Co 4i 4.02 .
3 Co 4g 35 Zr 4i 2.86 .
3 Co 4g 36 Zr 4i 2.86 .
3 Co 4g 37 Zr 4i 4.69 .
3 Co 4g 38 Zr 4i 4.69 .
4 Co 4g 5 Co 4g 4.68 .
4 Co 4g 6 Co 4g 6.11 .
4 Co 4g 7 Co 8j 2.41 .
4 Co 4g 8 Co 8j 4.07 .
4 Co 4g 9 Co 8j 2.41 .
4 Co 4g 10 Co 8j 4.07 .
4 Co 4g 11 Co 8j 4.87 .
4 Co 4g 12 Co 8j 4.04 .
4 Co 4g 13 Co 8j 4.87 .
4 Co 4g 14 Co 8j 4.04 .
4 Co 4g 15 Co 4e 2.34 .
4 Co 4g 16 Co 4e 4.31 .
4 Co 4g 17 Co 4e 2.34 .
4 Co 4g 18 Co 4e 4.31 .
4 Co 4g 19 Co 4i 4.01 .
4 Co 4g 20 Co 4i 4.01 .
4 Co 4g 21 Co 4i 2.65 .
4 Co 4g 22 Co 4i 2.65 .
4 Co 4g 23 Co 8j 2.51 .
4 Co 4g 24 Co 8j 4.46 .
4 Co 4g 25 Co 8j 2.51 .
4 Co 4g 26 Co 8j 4.46 .
4 Co 4g 27 Co 8j 5.34 .
4 Co 4g 28 Co 8j 4.00 .
4 Co 4g 29 Co 8j 5.34 .
4 Co 4g 30 Co 8j 4.00 .
4 Co 4g 31 Co 4i 2.45 .
4 Co 4g 32 Co 4i 2.45 .
4 Co 4g 33 Co 4i 4.02 .
4 Co 4g 34 Co 4i 4.02 .
4 Co 4g 35 Zr 4i 2.86 .
4 Co 4g 36 Zr 4i 2.86 .
4 Co 4g 37 Zr 4i 4.69 .
4 Co 4g 38 Zr 4i 4.69 .
5 Co 4g 6 Co 4g 3.27 .
5 Co 4g 7 Co 8j 4.04 .
5 Co 4g 8 Co 8j 4.87 .
5 Co 4g 9 Co 8j 4.04 .
5 Co 4g 10 Co 8j 4.87 .
5 Co 4g 11 Co 8j 4.07 .
5 Co 4g 12 Co 8j 2.41 .
5 Co 4g 13 Co 8j 4.07 .
5 Co 4g 14 Co 8j 2.41 .
5 Co 4g 15 Co 4e 2.34 .
5 Co 4g 16 Co 4e 4.31 .
5 Co 4g 17 Co 4e 2.34 .
5 Co 4g 18 Co 4e 4.31 .
5 Co 4g 19 Co 4i 2.65 .
5 Co 4g 20 Co 4i 2.65 .
5 Co 4g 21 Co 4i 4.01 .
5 Co 4g 22 Co 4i 4.01 .
5 Co 4g 23 Co 8j 4.00 .
5 Co 4g 24 Co 8j 5.34 .
5 Co 4g 25 Co 8j 4.00 .
5 Co 4g 26 Co 8j 5.34 .
5 Co 4g 27 Co 8j 4.46 .
5 Co 4g 28 Co 8j 2.51 .
5 Co 4g 29 Co 8j 4.46 .
5 Co 4g 30 Co 8j 2.51 .
5 Co 4g 31 Co 4i 4.02 .
5 Co 4g 32 Co 4i 4.02 .
5 Co 4g 33 Co 4i 2.45 .
5 Co 4g 34 Co 4i 2.45 .
5 Co 4g 35 Zr 4i 4.69 .
5 Co 4g 36 Zr 4i 4.69 .
5 Co 4g 37 Zr 4i 2.86 .
5 Co 4g 38 Zr 4i 2.86 .
6 Co 4g 7 Co 8j 4.87 .
6 Co 4g 8 Co 8j 4.04 .
6 Co 4g 9 Co 8j 4.87 .
6 Co 4g 10 Co 8j 4.04 .
6 Co 4g 11 Co 8j 2.41 .
6 Co 4g 12 Co 8j 4.07 .
6 Co 4g 13 Co 8j 2.41 .
6 Co 4g 14 Co 8j 4.07 .
6 Co 4g 15 Co 4e 4.31 .
6 Co 4g 16 Co 4e 2.34 .
6 Co 4g 17 Co 4e 4.31 .
6 Co 4g 18 Co 4e 2.34 .
6 Co 4g 19 Co 4i 2.65 .
6 Co 4g 20 Co 4i 2.65 .
6 Co 4g 21 Co 4i 4.01 .
6 Co 4g 22 Co 4i 4.01 .
6 Co 4g 23 Co 8j 5.34 .
6 Co 4g 24 Co 8j 4.00 .
6 Co 4g 25 Co 8j 5.34 .
6 Co 4g 26 Co 8j 4.00 .
6 Co 4g 27 Co 8j 2.51 .
6 Co 4g 28 Co 8j 4.46 .
6 Co 4g 29 Co 8j 2.51 .
6 Co 4g 30 Co 8j 4.46 .
6 Co 4g 31 Co 4i 4.02 .
6 Co 4g 32 Co 4i 4.02 .
6 Co 4g 33 Co 4i 2.45 .
6 Co 4g 34 Co 4i 2.45 .
6 Co 4g 35 Zr 4i 4.69 .
6 Co 4g 36 Zr 4i 4.69 .
6 Co 4g 37 Zr 4i 2.86 .
6 Co 4g 38 Zr 4i 2.86 .
7 Co 8j 8 Co 8j 4.44 .
7 Co 8j 9 Co 8j 3.81 .
7 Co 8j 10 Co 8j 2.27 .
7 Co 8j 11 Co 8j 6.11 .
7 Co 8j 12 Co 8j 3.42 .
7 Co 8j 13 Co 8j 4.97 .
7 Co 8j 14 Co 8j 4.93 .
7 Co 8j 15 Co 4e 3.89 .
7 Co 8j 16 Co 4e 3.84 .
7 Co 8j 17 Co 4e 2.37 .
7 Co 8j 18 Co 4e 4.92 .
7 Co 8j 19 Co 4i 5.92 .
7 Co 8j 20 Co 4i 4.03 .
7 Co 8j 21 Co 4i 2.67 .
7 Co 8j 22 Co 4i 2.62 .
7 Co 8j 23 Co 8j 2.43 .
7 Co 8j 24 Co 8j 3.76 .
7 Co 8j 25 Co 8j 2.34 .
7 Co 8j 26 Co 8j 3.82 .
7 Co 8j 27 Co 8j 4.00 .
7 Co 8j 28 Co 8j 4.57 .
7 Co 8j 29 Co 8j 5.51 .
7 Co 8j 30 Co 8j 2.55 .
7 Co 8j 31 Co 4i 4.04 .
7 Co 8j 32 Co 4i 3.92 .
7 Co 8j 33 Co 4i 5.11 .
7 Co 8j 34 Co 4i 2.49 .
7 Co 8j 35 Zr 4i 2.88 .
7 Co 8j 36 Zr 4i 4.71 .
7 Co 8j 37 Zr 4i 4.66 .
7 Co 8j 38 Zr 4i 2.91 .
8 Co 8j 9 Co 8j 2.27 .
8 Co 8j 10 Co 8j 3.81 .
8 Co 8j 11 Co 8j 3.42 .
8 Co 8j 12 Co 8j 6.11 .
8 Co 8j 13 Co 8j 4.93 .
8 Co 8j 14 Co 8j 4.97 .
8 Co 8j 15 Co 4e 3.84 .
8 Co 8j 16 Co 4e 3.89 .
8 Co 8j 17 Co 4e 4.92 .
8 Co 8j 18 Co 4e 2.37 .
8 Co 8j 19 Co 4i 4.03 .
8 Co 8j 20 Co 4i 5.92 .
8 Co 8j 21 Co 4i 2.62 .
8 Co 8j 22 Co 4i 2.67 .
8 Co 8j 23 Co 8j 3.76 .
8 Co 8j 24 Co 8j 2.43 .
8 Co 8j 25 Co 8j 3.82 .
8 Co 8j 26 Co 8j 2.34 .
8 Co 8j 27 Co 8j 4.57 .
8 Co 8j 28 Co 8j 4.00 .
8 Co 8j 29 Co 8j 2.55 .
8 Co 8j 30 Co 8j 5.51 .
8 Co 8j 31 Co 4i 3.92 .
8 Co 8j 32 Co 4i 4.04 .
8 Co 8j 33 Co 4i 2.49 .
8 Co 8j 34 Co 4i 5.11 .
8 Co 8j 35 Zr 4i 4.71 .
8 Co 8j 36 Zr 4i 2.88 .
8 Co 8j 37 Zr 4i 2.91 .
8 Co 8j 38 Zr 4i 4.66 .
9 Co 8j 10 Co 8j 4.44 .
9 Co 8j 11 Co 8j 4.97 .
9 Co 8j 12 Co 8j 4.93 .
9 Co 8j 13 Co 8j 6.11 .
9 Co 8j 14 Co 8j 3.42 .
9 Co 8j 15 Co 4e 2.37 .
9 Co 8j 16 Co 4e 4.92 .
9 Co 8j 17 Co 4e 3.89 .
9 Co 8j 18 Co 4e 3.84 .
9 Co 8j 19 Co 4i 4.03 .
9 Co 8j 20 Co 4i 5.92 .
9 Co 8j 21 Co 4i 2.62 .
9 Co 8j 22 Co 4i 2.67 .
9 Co 8j 23 Co 8j 2.34 .
9 Co 8j 24 Co 8j 3.82 .
9 Co 8j 25 Co 8j 2.43 .
9 Co 8j 26 Co 8j 3.76 .
9 Co 8j 27 Co 8j 5.51 .
9 Co 8j 28 Co 8j 2.55 .
9 Co 8j 29 Co 8j 4.00 .
9 Co 8j 30 Co 8j 4.57 .
9 Co 8j 31 Co 4i 3.92 .
9 Co 8j 32 Co 4i 4.04 .
9 Co 8j 33 Co 4i 2.49 .
9 Co 8j 34 Co 4i 5.11 .
9 Co 8j 35 Zr 4i 4.71 .
9 Co 8j 36 Zr 4i 2.88 .
9 Co 8j 37 Zr 4i 2.91 .
9 Co 8j 38 Zr 4i 4.66 .
10 Co 8j 11 Co 8j 4.93 .
10 Co 8j 12 Co 8j 4.97 .
10 Co 8j 13 Co 8j 3.42 .
10 Co 8j 14 Co 8j 6.11 .
10 Co 8j 15 Co 4e 4.92 .
10 Co 8j 16 Co 4e 2.37 .
10 Co 8j 17 Co 4e 3.84 .
10 Co 8j 18 Co 4e 3.89 .
10 Co 8j 19 Co 4i 5.92 .
10 Co 8j 20 Co 4i 4.03 .
10 Co 8j 21 Co 4i 2.67 .
10 Co 8j 22 Co 4i 2.62 .
10 Co 8j 23 Co 8j 3.82 .
10 Co 8j 24 Co 8j 2.34 .
10 Co 8j 25 Co 8j 3.76 .
10 Co 8j 26 Co 8j 2.43 .
10 Co 8j 27 Co 8j 2.55 .
10 Co 8j 28 Co 8j 5.51 .
10 Co 8j 29 Co 8j 4.57 .
10 Co 8j 30 Co 8j 4.00 .
10 Co 8j 31 Co 4i 4.04 .
10 Co 8j 32 Co 4i 3.92 .
10 Co 8j 33 Co 4i 5.11 .
10 Co 8j 34 Co 4i 2.49 .
10 Co 8j 35 Zr 4i 2.88 .
10 Co 8j 36 Zr 4i 4.71 .
10 Co 8j 37 Zr 4i 4.66 .
10 Co 8j 38 Zr 4i 2.91 .
11 Co 8j 12 Co 8j 4.44 .
11 Co 8j 13 Co 8j 3.81 .
11 Co 8j 14 Co 8j 2.27 .
11 Co 8j 15 Co 4e 3.84 .
11 Co 8j 16 Co 4e 3.89 .
11 Co 8j 17 Co 4e 4.92 .
11 Co 8j 18 Co 4e 2.37 .
11 Co 8j 19 Co 4i 2.67 .
11 Co 8j 20 Co 4i 2.62 .
11 Co 8j 21 Co 4i 5.92 .
11 Co 8j 22 Co 4i 4.03 .
11 Co 8j 23 Co 8j 4.00 .
11 Co 8j 24 Co 8j 4.57 .
11 Co 8j 25 Co 8j 5.51 .
11 Co 8j 26 Co 8j 2.55 .
11 Co 8j 27 Co 8j 2.43 .
11 Co 8j 28 Co 8j 3.76 .
11 Co 8j 29 Co 8j 2.34 .
11 Co 8j 30 Co 8j 3.82 .
11 Co 8j 31 Co 4i 5.11 .
11 Co 8j 32 Co 4i 2.49 .
11 Co 8j 33 Co 4i 4.04 .
11 Co 8j 34 Co 4i 3.92 .
11 Co 8j 35 Zr 4i 4.66 .
11 Co 8j 36 Zr 4i 2.91 .
11 Co 8j 37 Zr 4i 2.88 .
11 Co 8j 38 Zr 4i 4.71 .
12 Co 8j 13 Co 8j 2.27 .
12 Co 8j 14 Co 8j 3.81 .
12 Co 8j 15 Co 4e 3.89 .
12 Co 8j 16 Co 4e 3.84 .
12 Co 8j 17 Co 4e 2.37 .
12 Co 8j 18 Co 4e 4.92 .
12 Co 8j 19 Co 4i 2.62 .
12 Co 8j 20 Co 4i 2.67 .
12 Co 8j 21 Co 4i 4.03 .
12 Co 8j 22 Co 4i 5.92 .
12 Co 8j 23 Co 8j 4.57 .
12 Co 8j 24 Co 8j 4.00 .
12 Co 8j 25 Co 8j 2.55 .
12 Co 8j 26 Co 8j 5.51 .
12 Co 8j 27 Co 8j 3.76 .
12 Co 8j 28 Co 8j 2.43 .
12 Co 8j 29 Co 8j 3.82 .
12 Co 8j 30 Co 8j 2.34 .
12 Co 8j 31 Co 4i 2.49 .
12 Co 8j 32 Co 4i 5.11 .
12 Co 8j 33 Co 4i 3.92 .
12 Co 8j 34 Co 4i 4.04 .
12 Co 8j 35 Zr 4i 2.91 .
12 Co 8j 36 Zr 4i 4.66 .
12 Co 8j 37 Zr 4i 4.71 .
12 Co 8j 38 Zr 4i 2.88 .
13 Co 8j 14 Co 8j 4.44 .
13 Co 8j 15 Co 4e 4.92 .
13 Co 8j 16 Co 4e 2.37 .
13 Co 8j 17 Co 4e 3.84 .
13 Co 8j 18 Co 4e 3.89 .
13 Co 8j 19 Co 4i 2.62 .
13 Co 8j 20 Co 4i 2.67 .
13 Co 8j 21 Co 4i 4.03 .
13 Co 8j 22 Co 4i 5.92 .
13 Co 8j 23 Co 8j 5.51 .
13 Co 8j 24 Co 8j 2.55 .
13 Co 8j 25 Co 8j 4.00 .
13 Co 8j 26 Co 8j 4.57 .
13 Co 8j 27 Co 8j 2.34 .
13 Co 8j 28 Co 8j 3.82 .
13 Co 8j 29 Co 8j 2.43 .
13 Co 8j 30 Co 8j 3.76 .
13 Co 8j 31 Co 4i 2.49 .
13 Co 8j 32 Co 4i 5.11 .
13 Co 8j 33 Co 4i 3.92 .
13 Co 8j 34 Co 4i 4.04 .
13 Co 8j 35 Zr 4i 2.91 .
13 Co 8j 36 Zr 4i 4.66 .
13 Co 8j 37 Zr 4i 4.71 .
13 Co 8j 38 Zr 4i 2.88 .
14 Co 8j 15 Co 4e 2.37 .
14 Co 8j 16 Co 4e 4.92 .
14 Co 8j 17 Co 4e 3.89 .
14 Co 8j 18 Co 4e 3.84 .
14 Co 8j 19 Co 4i 2.67 .
14 Co 8j 20 Co 4i 2.62 .
14 Co 8j 21 Co 4i 5.92 .
14 Co 8j 22 Co 4i 4.03 .
14 Co 8j 23 Co 8j 2.55 .
14 Co 8j 24 Co 8j 5.51 .
14 Co 8j 25 Co 8j 4.57 .
14 Co 8j 26 Co 8j 4.00 .
14 Co 8j 27 Co 8j 3.82 .
14 Co 8j 28 Co 8j 2.34 .
14 Co 8j 29 Co 8j 3.76 .
14 Co 8j 30 Co 8j 2.43 .
14 Co 8j 31 Co 4i 5.11 .
14 Co 8j 32 Co 4i 2.49 .
14 Co 8j 33 Co 4i 4.04 .
14 Co 8j 34 Co 4i 3.92 .
14 Co 8j 35 Zr 4i 4.66 .
14 Co 8j 36 Zr 4i 2.91 .
14 Co 8j 37 Zr 4i 2.88 .
14 Co 8j 38 Zr 4i 4.71 .
15 Co 4e 16 Co 4e 6.11 .
15 Co 4e 17 Co 4e 4.62 .
15 Co 4e 18 Co 4e 4.00 .
15 Co 4e 19 Co 4i 2.47 .
15 Co 4e 20 Co 4i 3.92 .
15 Co 4e 21 Co 4i 3.92 .
15 Co 4e 22 Co 4i 2.47 .
15 Co 4e 23 Co 8j 2.38 .
15 Co 4e 24 Co 8j 5.70 .
15 Co 4e 25 Co 8j 4.14 .
15 Co 4e 26 Co 8j 4.59 .
15 Co 4e 27 Co 8j 5.70 .
15 Co 4e 28 Co 8j 2.38 .
15 Co 4e 29 Co 8j 4.59 .
15 Co 4e 30 Co 8j 4.14 .
15 Co 4e 31 Co 4i 4.44 .
15 Co 4e 32 Co 4i 2.37 .
15 Co 4e 33 Co 4i 2.37 .
15 Co 4e 34 Co 4i 4.44 .
15 Co 4e 35 Zr 4i 4.49 .
15 Co 4e 36 Zr 4i 3.10 .
15 Co 4e 37 Zr 4i 3.10 .
15 Co 4e 38 Zr 4i 4.49 .
16 Co 4e 17 Co 4e 4.00 .
16 Co 4e 18 Co 4e 4.62 .
16 Co 4e 19 Co 4i 3.92 .
16 Co 4e 20 Co 4i 2.47 .
16 Co 4e 21 Co 4i 2.47 .
16 Co 4e 22 Co 4i 3.92 .
16 Co 4e 23 Co 8j 5.70 .
16 Co 4e 24 Co 8j 2.38 .
16 Co 4e 25 Co 8j 4.59 .
16 Co 4e 26 Co 8j 4.14 .
16 Co 4e 27 Co 8j 2.38 .
16 Co 4e 28 Co 8j 5.70 .
16 Co 4e 29 Co 8j 4.14 .
16 Co 4e 30 Co 8j 4.59 .
16 Co 4e 31 Co 4i 2.37 .
16 Co 4e 32 Co 4i 4.44 .
16 Co 4e 33 Co 4i 4.44 .
16 Co 4e 34 Co 4i 2.37 .
16 Co 4e 35 Zr 4i 3.10 .
16 Co 4e 36 Zr 4i 4.49 .
16 Co 4e 37 Zr 4i 4.49 .
16 Co 4e 38 Zr 4i 3.10 .
17 Co 4e 18 Co 4e 6.11 .
17 Co 4e 19 Co 4i 3.92 .
17 Co 4e 20 Co 4i 2.47 .
17 Co 4e 21 Co 4i 2.47 .
17 Co 4e 22 Co 4i 3.92 .
17 Co 4e 23 Co 8j 4.14 .
17 Co 4e 24 Co 8j 4.59 .
17 Co 4e 25 Co 8j 2.38 .
17 Co 4e 26 Co 8j 5.70 .
17 Co 4e 27 Co 8j 4.59 .
17 Co 4e 28 Co 8j 4.14 .
17 Co 4e 29 Co 8j 5.70 .
17 Co 4e 30 Co 8j 2.38 .
17 Co 4e 31 Co 4i 2.37 .
17 Co 4e 32 Co 4i 4.44 .
17 Co 4e 33 Co 4i 4.44 .
17 Co 4e 34 Co 4i 2.37 .
17 Co 4e 35 Zr 4i 3.10 .
17 Co 4e 36 Zr 4i 4.49 .
17 Co 4e 37 Zr 4i 4.49 .
17 Co 4e 38 Zr 4i 3.10 .
18 Co 4e 19 Co 4i 2.47 .
18 Co 4e 20 Co 4i 3.92 .
18 Co 4e 21 Co 4i 3.92 .
18 Co 4e 22 Co 4i 2.47 .
18 Co 4e 23 Co 8j 4.59 .
18 Co 4e 24 Co 8j 4.14 .
18 Co 4e 25 Co 8j 5.70 .
18 Co 4e 26 Co 8j 2.38 .
18 Co 4e 27 Co 8j 4.14 .
18 Co 4e 28 Co 8j 4.59 .
18 Co 4e 29 Co 8j 2.38 .
18 Co 4e 30 Co 8j 5.70 .
18 Co 4e 31 Co 4i 4.44 .
18 Co 4e 32 Co 4i 2.37 .
18 Co 4e 33 Co 4i 2.37 .
18 Co 4e 34 Co 4i 4.44 .
18 Co 4e 35 Zr 4i 4.49 .
18 Co 4e 36 Zr 4i 3.10 .
18 Co 4e 37 Zr 4i 3.10 .
18 Co 4e 38 Zr 4i 4.49 .
19 Co 4i 20 Co 4i 2.36 .
19 Co 4i 21 Co 4i 6.11 .
19 Co 4i 22 Co 4i 4.93 .
19 Co 4i 23 Co 8j 4.19 .
19 Co 4i 24 Co 8j 5.08 .
19 Co 4i 25 Co 8j 5.08 .
19 Co 4i 26 Co 8j 4.19 .
19 Co 4i 27 Co 8j 4.03 .
19 Co 4i 28 Co 8j 2.45 .
19 Co 4i 29 Co 8j 2.45 .
19 Co 4i 30 Co 8j 4.03 .
19 Co 4i 31 Co 4i 4.12 .
19 Co 4i 32 Co 4i 2.64 .
19 Co 4i 33 Co 4i 4.05 .
19 Co 4i 34 Co 4i 5.00 .
19 Co 4i 35 Zr 4i 4.93 .
19 Co 4i 36 Zr 4i 2.87 .
19 Co 4i 37 Zr 4i 4.82 .
19 Co 4i 38 Zr 4i 4.76 .
20 Co 4i 21 Co 4i 4.93 .
20 Co 4i 22 Co 4i 6.11 .
20 Co 4i 23 Co 8j 5.08 .
20 Co 4i 24 Co 8j 4.19 .
20 Co 4i 25 Co 8j 4.19 .
20 Co 4i 26 Co 8j 5.08 .
20 Co 4i 27 Co 8j 2.45 .
20 Co 4i 28 Co 8j 4.03 .
20 Co 4i 29 Co 8j 4.03 .
20 Co 4i 30 Co 8j 2.45 .
20 Co 4i 31 Co 4i 2.64 .
20 Co 4i 32 Co 4i 4.12 .
20 Co 4i 33 Co 4i 5.00 .
20 Co 4i 34 Co 4i 4.05 .
20 Co 4i 35 Zr 4i 2.87 .
20 Co 4i 36 Zr 4i 4.93 .
20 Co 4i 37 Zr 4i 4.76 .
20 Co 4i 38 Zr 4i 4.82 .
21 Co 4i 22 Co 4i 2.36 .
21 Co 4i 23 Co 8j 4.03 .
21 Co 4i 24 Co 8j 2.45 .
21 Co 4i 25 Co 8j 2.45 .
21 Co 4i 26 Co 8j 4.03 .
21 Co 4i 27 Co 8j 4.19 .
21 Co 4i 28 Co 8j 5.08 .
21 Co 4i 29 Co 8j 5.08 .
21 Co 4i 30 Co 8j 4.19 .
21 Co 4i 31 Co 4i 4.05 .
21 Co 4i 32 Co 4i 5.00 .
21 Co 4i 33 Co 4i 4.12 .
21 Co 4i 34 Co 4i 2.64 .
21 Co 4i 35 Zr 4i 4.82 .
21 Co 4i 36 Zr 4i 4.76 .
21 Co 4i 37 Zr 4i 4.93 .
21 Co 4i 38 Zr 4i 2.87 .
22 Co 4i 23 Co 8j 2.45 .
22 Co 4i 24 Co 8j 4.03 .
22 Co 4i 25 Co 8j 4.03 .
22 Co 4i 26 Co 8j 2.45 .
22 Co 4i 27 Co 8j 5.08 .
22 Co 4i 28 Co 8j 4.19 .
22 Co 4i 29 Co 8j 4.19 .
22 Co 4i 30 Co 8j 5.08 .
22 Co 4i 31 Co 4i 5.00 .
22 Co 4i 32 Co 4i 4.05 .
22 Co 4i 33 Co 4i 2.64 .
22 Co 4i 34 Co 4i 4.12 .
22 Co 4i 35 Zr 4i 4.76 .
22 Co 4i 36 Zr 4i 4.82 .
22 Co 4i 37 Zr 4i 2.87 .
22 Co 4i 38 Zr 4i 4.93 .
23 Co 8j 24 Co 8j 4.52 .
23 Co 8j 25 Co 8j 2.39 .
23 Co 8j 26 Co 8j 3.83 .
23 Co 8j 27 Co 8j 6.11 .
23 Co 8j 28 Co 8j 3.50 .
23 Co 8j 29 Co 8j 5.31 .
23 Co 8j 30 Co 8j 4.62 .
23 Co 8j 31 Co 4i 4.04 .
23 Co 8j 32 Co 4i 2.39 .
23 Co 8j 33 Co 4i 4.11 .
23 Co 8j 34 Co 4i 4.87 .
23 Co 8j 35 Zr 4i 3.16 .
23 Co 8j 36 Zr 4i 2.88 .
23 Co 8j 37 Zr 4i 2.95 .
23 Co 8j 38 Zr 4i 4.68 .
24 Co 8j 25 Co 8j 3.83 .
24 Co 8j 26 Co 8j 2.39 .
24 Co 8j 27 Co 8j 3.50 .
24 Co 8j 28 Co 8j 6.11 .
24 Co 8j 29 Co 8j 4.62 .
24 Co 8j 30 Co 8j 5.31 .
24 Co 8j 31 Co 4i 2.39 .
24 Co 8j 32 Co 4i 4.04 .
24 Co 8j 33 Co 4i 4.87 .
24 Co 8j 34 Co 4i 4.11 .
24 Co 8j 35 Zr 4i 2.88 .
24 Co 8j 36 Zr 4i 3.16 .
24 Co 8j 37 Zr 4i 4.68 .
24 Co 8j 38 Zr 4i 2.95 .
25 Co 8j 26 Co 8j 4.52 .
25 Co 8j 27 Co 8j 5.31 .
25 Co 8j 28 Co 8j 4.62 .
25 Co 8j 29 Co 8j 6.11 .
25 Co 8j 30 Co 8j 3.50 .
25 Co 8j 31 Co 4i 2.39 .
25 Co 8j 32 Co 4i 4.04 .
25 Co 8j 33 Co 4i 4.87 .
25 Co 8j 34 Co 4i 4.11 .
25 Co 8j 35 Zr 4i 2.88 .
25 Co 8j 36 Zr 4i 3.16 .
25 Co 8j 37 Zr 4i 4.68 .
25 Co 8j 38 Zr 4i 2.95 .
26 Co 8j 27 Co 8j 4.62 .
26 Co 8j 28 Co 8j 5.31 .
26 Co 8j 29 Co 8j 3.50 .
26 Co 8j 30 Co 8j 6.11 .
26 Co 8j 31 Co 4i 4.04 .
26 Co 8j 32 Co 4i 2.39 .
26 Co 8j 33 Co 4i 4.11 .
26 Co 8j 34 Co 4i 4.87 .
26 Co 8j 35 Zr 4i 3.16 .
26 Co 8j 36 Zr 4i 2.88 .
26 Co 8j 37 Zr 4i 2.95 .
26 Co 8j 38 Zr 4i 4.68 .
27 Co 8j 28 Co 8j 4.52 .
27 Co 8j 29 Co 8j 2.39 .
27 Co 8j 30 Co 8j 3.83 .
27 Co 8j 31 Co 4i 4.11 .
27 Co 8j 32 Co 4i 4.87 .
27 Co 8j 33 Co 4i 4.04 .
27 Co 8j 34 Co 4i 2.39 .
27 Co 8j 35 Zr 4i 2.95 .
27 Co 8j 36 Zr 4i 4.68 .
27 Co 8j 37 Zr 4i 3.16 .
27 Co 8j 38 Zr 4i 2.88 .
28 Co 8j 29 Co 8j 3.83 .
28 Co 8j 30 Co 8j 2.39 .
28 Co 8j 31 Co 4i 4.87 .
28 Co 8j 32 Co 4i 4.11 .
28 Co 8j 33 Co 4i 2.39 .
28 Co 8j 34 Co 4i 4.04 .
28 Co 8j 35 Zr 4i 4.68 .
28 Co 8j 36 Zr 4i 2.95 .
28 Co 8j 37 Zr 4i 2.88 .
28 Co 8j 38 Zr 4i 3.16 .
29 Co 8j 30 Co 8j 4.52 .
29 Co 8j 31 Co 4i 4.87 .
29 Co 8j 32 Co 4i 4.11 .
29 Co 8j 33 Co 4i 2.39 .
29 Co 8j 34 Co 4i 4.04 .
29 Co 8j 35 Zr 4i 4.68 .
29 Co 8j 36 Zr 4i 2.95 .
29 Co 8j 37 Zr 4i 2.88 .
29 Co 8j 38 Zr 4i 3.16 .
30 Co 8j 31 Co 4i 4.11 .
30 Co 8j 32 Co 4i 4.87 .
30 Co 8j 33 Co 4i 4.04 .
30 Co 8j 34 Co 4i 2.39 .
30 Co 8j 35 Zr 4i 2.95 .
30 Co 8j 36 Zr 4i 4.68 .
30 Co 8j 37 Zr 4i 3.16 .
30 Co 8j 38 Zr 4i 2.88 .
31 Co 4i 32 Co 4i 3.64 .
31 Co 4i 33 Co 4i 6.11 .
31 Co 4i 34 Co 4i 4.74 .
31 Co 4i 35 Zr 4i 3.01 .
31 Co 4i 36 Zr 4i 2.86 .
31 Co 4i 37 Zr 4i 6.47 .
31 Co 4i 38 Zr 4i 4.58 .
32 Co 4i 33 Co 4i 4.74 .
32 Co 4i 34 Co 4i 6.11 .
32 Co 4i 35 Zr 4i 2.86 .
32 Co 4i 36 Zr 4i 3.01 .
32 Co 4i 37 Zr 4i 4.58 .
32 Co 4i 38 Zr 4i 6.47 .
33 Co 4i 34 Co 4i 3.64 .
33 Co 4i 35 Zr 4i 6.47 .
33 Co 4i 36 Zr 4i 4.58 .
33 Co 4i 37 Zr 4i 3.01 .
33 Co 4i 38 Zr 4i 2.86 .
34 Co 4i 35 Zr 4i 4.58 .
34 Co 4i 36 Zr 4i 6.47 .
34 Co 4i 37 Zr 4i 2.86 .
34 Co 4i 38 Zr 4i 3.01 .
35 Zr 4i 36 Zr 4i 3.68 .
35 Zr 4i 37 Zr 4i 6.11 .
35 Zr 4i 38 Zr 4i 4.67 .
36 Zr 4i 37 Zr 4i 4.67 .
36 Zr 4i 38 Zr 4i 6.11 .
37 Zr 4i 38 Zr 4i 3.68 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (6, 6, 8) 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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: