Material:

Cr5B3

ID:

MMD-3683

Explore database:

Compounds with the same formula: Cr5B3 (1 entry found)
Compounds with the same elements: Cr-B (9 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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Cr5B3

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.4407

b (Å)

5.4407

c (Å)

9.9607

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

294.846

Density (g/cm3)

6.587

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-432.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr5B3

1 entry found

Compounds with the same elements: Cr-B

9 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 Cr 16l 0.828859 0.328859 0.354008 -0.00 . .
2 Cr 16l 0.328859 0.828859 0.145992 -0.00 . .
3 Cr 16l 0.000000 0.000000 0.500000 -0.00 . .
4 Cr 16l 0.500000 0.500000 0.500000 -0.00 . .
5 Cr 16l 0.171141 0.671141 0.354008 -0.00 . .
6 Cr 16l 0.328859 0.171141 0.354008 -0.00 . .
7 Cr 16l 0.671141 0.828859 0.354008 -0.00 . .
8 Cr 16l 0.171141 0.328859 0.145992 -0.00 . .
9 Cr 16l 0.828859 0.671141 0.145992 -0.00 . .
10 Cr 16l 0.671141 0.171141 0.145992 -0.00 . .
11 Cr 16l 0.328859 0.828859 0.854008 -0.00 . .
12 Cr 16l 0.828859 0.328859 0.645992 -0.00 . .
13 Cr 16l 0.500000 0.500000 0.000000 -0.00 . .
14 Cr 16l 0.000000 0.000000 0.000000 -0.00 . .
15 Cr 16l 0.671141 0.171141 0.854008 -0.00 . .
16 Cr 16l 0.828859 0.671141 0.854008 -0.00 . .
17 Cr 4c 0.171141 0.328859 0.854008 -0.00 . .
18 Cr 4c 0.671141 0.828859 0.645992 -0.00 . .
19 Cr 4c 0.328859 0.171141 0.645992 -0.00 . .
20 Cr 4c 0.171141 0.671141 0.645992 -0.00 . .
21 B 8h 0.382182 0.882182 0.500000 0.00 . .
22 B 8h 0.117818 0.382182 0.500000 0.00 . .
23 B 8h 0.882182 0.617818 0.500000 0.00 . .
24 B 8h 0.617818 0.117818 0.500000 0.00 . .
25 B 8h 0.000000 0.000000 0.250000 0.00 . .
26 B 8h 0.500000 0.500000 0.250000 0.00 . .
27 B 8h 0.882182 0.382182 0.000000 0.00 . .
28 B 8h 0.617818 0.882182 0.000000 0.00 . .
29 B 4a 0.382182 0.117818 0.000000 0.00 . .
30 B 4a 0.117818 0.617818 0.000000 0.00 . .
31 B 4a 0.500000 0.500000 0.750000 0.00 . .
32 B 4a 0.000000 0.000000 0.750000 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 Cr 16l 2 Cr 16l 4.37 .
1 Cr 16l 3 Cr 16l 2.49 .
1 Cr 16l 4 Cr 16l 2.49 .
1 Cr 16l 5 Cr 16l 2.63 .
1 Cr 16l 6 Cr 16l 2.85 .
1 Cr 16l 7 Cr 16l 2.85 .
1 Cr 16l 8 Cr 16l 2.79 .
1 Cr 16l 9 Cr 16l 2.79 .
1 Cr 16l 10 Cr 16l 2.40 .
1 Cr 16l 11 Cr 16l 6.29 .
1 Cr 16l 12 Cr 16l 2.91 .
1 Cr 16l 13 Cr 16l 4.06 .
1 Cr 16l 14 Cr 16l 4.06 .
1 Cr 16l 15 Cr 16l 5.13 .
1 Cr 16l 16 Cr 16l 5.32 .
1 Cr 16l 17 Cr 4c 5.32 .
1 Cr 16l 18 Cr 4c 4.07 .
1 Cr 16l 19 Cr 4c 4.07 .
1 Cr 16l 20 Cr 4c 3.92 .
1 Cr 16l 21 B 8h 3.73 .
1 Cr 16l 22 B 8h 2.16 .
1 Cr 16l 23 B 8h 2.16 .
1 Cr 16l 24 B 8h 2.18 .
1 Cr 16l 25 B 8h 2.27 .
1 Cr 16l 26 B 8h 2.27 .
1 Cr 16l 27 B 8h 3.55 .
1 Cr 16l 28 B 8h 4.43 .
1 Cr 16l 29 B 4a 4.43 .
1 Cr 16l 30 B 4a 4.17 .
1 Cr 16l 31 B 4a 4.43 .
1 Cr 16l 32 B 4a 4.43 .
2 Cr 16l 3 Cr 16l 4.06 .
2 Cr 16l 4 Cr 16l 4.06 .
2 Cr 16l 5 Cr 16l 2.40 .
2 Cr 16l 6 Cr 16l 2.79 .
2 Cr 16l 7 Cr 16l 2.79 .
2 Cr 16l 8 Cr 16l 2.85 .
2 Cr 16l 9 Cr 16l 2.85 .
2 Cr 16l 10 Cr 16l 2.63 .
2 Cr 16l 11 Cr 16l 2.91 .
2 Cr 16l 12 Cr 16l 6.29 .
2 Cr 16l 13 Cr 16l 2.49 .
2 Cr 16l 14 Cr 16l 2.49 .
2 Cr 16l 15 Cr 16l 3.92 .
2 Cr 16l 16 Cr 16l 4.07 .
2 Cr 16l 17 Cr 4c 4.07 .
2 Cr 16l 18 Cr 4c 5.32 .
2 Cr 16l 19 Cr 4c 5.32 .
2 Cr 16l 20 Cr 4c 5.13 .
2 Cr 16l 21 B 8h 3.55 .
2 Cr 16l 22 B 8h 4.43 .
2 Cr 16l 23 B 8h 4.43 .
2 Cr 16l 24 B 8h 4.17 .
2 Cr 16l 25 B 8h 2.27 .
2 Cr 16l 26 B 8h 2.27 .
2 Cr 16l 27 B 8h 3.73 .
2 Cr 16l 28 B 8h 2.16 .
2 Cr 16l 29 B 4a 2.16 .
2 Cr 16l 30 B 4a 2.18 .
2 Cr 16l 31 B 4a 4.43 .
2 Cr 16l 32 B 4a 4.43 .
3 Cr 16l 4 Cr 16l 3.85 .
3 Cr 16l 5 Cr 16l 2.49 .
3 Cr 16l 6 Cr 16l 2.49 .
3 Cr 16l 7 Cr 16l 2.49 .
3 Cr 16l 8 Cr 16l 4.06 .
3 Cr 16l 9 Cr 16l 4.06 .
3 Cr 16l 10 Cr 16l 4.06 .
3 Cr 16l 11 Cr 16l 4.06 .
3 Cr 16l 12 Cr 16l 2.49 .
3 Cr 16l 13 Cr 16l 6.29 .
3 Cr 16l 14 Cr 16l 4.98 .
3 Cr 16l 15 Cr 16l 4.06 .
3 Cr 16l 16 Cr 16l 4.06 .
3 Cr 16l 17 Cr 4c 4.06 .
3 Cr 16l 18 Cr 4c 2.49 .
3 Cr 16l 19 Cr 4c 2.49 .
3 Cr 16l 20 Cr 4c 2.49 .
3 Cr 16l 21 B 8h 2.18 .
3 Cr 16l 22 B 8h 2.18 .
3 Cr 16l 23 B 8h 2.18 .
3 Cr 16l 24 B 8h 2.18 .
3 Cr 16l 25 B 8h 2.49 .
3 Cr 16l 26 B 8h 4.58 .
3 Cr 16l 27 B 8h 5.43 .
3 Cr 16l 28 B 8h 5.43 .
3 Cr 16l 29 B 4a 5.43 .
3 Cr 16l 30 B 4a 5.43 .
3 Cr 16l 31 B 4a 4.58 .
3 Cr 16l 32 B 4a 2.49 .
4 Cr 16l 5 Cr 16l 2.49 .
4 Cr 16l 6 Cr 16l 2.49 .
4 Cr 16l 7 Cr 16l 2.49 .
4 Cr 16l 8 Cr 16l 4.06 .
4 Cr 16l 9 Cr 16l 4.06 .
4 Cr 16l 10 Cr 16l 4.06 .
4 Cr 16l 11 Cr 16l 4.06 .
4 Cr 16l 12 Cr 16l 2.49 .
4 Cr 16l 13 Cr 16l 4.98 .
4 Cr 16l 14 Cr 16l 6.29 .
4 Cr 16l 15 Cr 16l 4.06 .
4 Cr 16l 16 Cr 16l 4.06 .
4 Cr 16l 17 Cr 4c 4.06 .
4 Cr 16l 18 Cr 4c 2.49 .
4 Cr 16l 19 Cr 4c 2.49 .
4 Cr 16l 20 Cr 4c 2.49 .
4 Cr 16l 21 B 8h 2.18 .
4 Cr 16l 22 B 8h 2.18 .
4 Cr 16l 23 B 8h 2.18 .
4 Cr 16l 24 B 8h 2.18 .
4 Cr 16l 25 B 8h 4.58 .
4 Cr 16l 26 B 8h 2.49 .
4 Cr 16l 27 B 8h 5.43 .
4 Cr 16l 28 B 8h 5.43 .
4 Cr 16l 29 B 4a 5.43 .
4 Cr 16l 30 B 4a 5.43 .
4 Cr 16l 31 B 4a 2.49 .
4 Cr 16l 32 B 4a 4.58 .
5 Cr 16l 6 Cr 16l 2.85 .
5 Cr 16l 7 Cr 16l 2.85 .
5 Cr 16l 8 Cr 16l 2.79 .
5 Cr 16l 9 Cr 16l 2.79 .
5 Cr 16l 10 Cr 16l 4.37 .
5 Cr 16l 11 Cr 16l 5.13 .
5 Cr 16l 12 Cr 16l 3.92 .
5 Cr 16l 13 Cr 16l 4.06 .
5 Cr 16l 14 Cr 16l 4.06 .
5 Cr 16l 15 Cr 16l 6.29 .
5 Cr 16l 16 Cr 16l 5.32 .
5 Cr 16l 17 Cr 4c 5.32 .
5 Cr 16l 18 Cr 4c 4.07 .
5 Cr 16l 19 Cr 4c 4.07 .
5 Cr 16l 20 Cr 4c 2.91 .
5 Cr 16l 21 B 8h 2.18 .
5 Cr 16l 22 B 8h 2.16 .
5 Cr 16l 23 B 8h 2.16 .
5 Cr 16l 24 B 8h 3.73 .
5 Cr 16l 25 B 8h 2.27 .
5 Cr 16l 26 B 8h 2.27 .
5 Cr 16l 27 B 8h 4.17 .
5 Cr 16l 28 B 8h 4.43 .
5 Cr 16l 29 B 4a 4.43 .
5 Cr 16l 30 B 4a 3.55 .
5 Cr 16l 31 B 4a 4.43 .
5 Cr 16l 32 B 4a 4.43 .
6 Cr 16l 7 Cr 16l 2.63 .
6 Cr 16l 8 Cr 16l 2.40 .
6 Cr 16l 9 Cr 16l 4.37 .
6 Cr 16l 10 Cr 16l 2.79 .
6 Cr 16l 11 Cr 16l 5.32 .
6 Cr 16l 12 Cr 16l 4.07 .
6 Cr 16l 13 Cr 16l 4.06 .
6 Cr 16l 14 Cr 16l 4.06 .
6 Cr 16l 15 Cr 16l 5.32 .
6 Cr 16l 16 Cr 16l 6.29 .
6 Cr 16l 17 Cr 4c 5.13 .
6 Cr 16l 18 Cr 4c 3.92 .
6 Cr 16l 19 Cr 4c 2.91 .
6 Cr 16l 20 Cr 4c 4.07 .
6 Cr 16l 21 B 8h 2.16 .
6 Cr 16l 22 B 8h 2.18 .
6 Cr 16l 23 B 8h 3.73 .
6 Cr 16l 24 B 8h 2.16 .
6 Cr 16l 25 B 8h 2.27 .
6 Cr 16l 26 B 8h 2.27 .
6 Cr 16l 27 B 8h 4.43 .
6 Cr 16l 28 B 8h 4.17 .
6 Cr 16l 29 B 4a 3.55 .
6 Cr 16l 30 B 4a 4.43 .
6 Cr 16l 31 B 4a 4.43 .
6 Cr 16l 32 B 4a 4.43 .
7 Cr 16l 8 Cr 16l 4.37 .
7 Cr 16l 9 Cr 16l 2.40 .
7 Cr 16l 10 Cr 16l 2.79 .
7 Cr 16l 11 Cr 16l 5.32 .
7 Cr 16l 12 Cr 16l 4.07 .
7 Cr 16l 13 Cr 16l 4.06 .
7 Cr 16l 14 Cr 16l 4.06 .
7 Cr 16l 15 Cr 16l 5.32 .
7 Cr 16l 16 Cr 16l 5.13 .
7 Cr 16l 17 Cr 4c 6.29 .
7 Cr 16l 18 Cr 4c 2.91 .
7 Cr 16l 19 Cr 4c 3.92 .
7 Cr 16l 20 Cr 4c 4.07 .
7 Cr 16l 21 B 8h 2.16 .
7 Cr 16l 22 B 8h 3.73 .
7 Cr 16l 23 B 8h 2.18 .
7 Cr 16l 24 B 8h 2.16 .
7 Cr 16l 25 B 8h 2.27 .
7 Cr 16l 26 B 8h 2.27 .
7 Cr 16l 27 B 8h 4.43 .
7 Cr 16l 28 B 8h 3.55 .
7 Cr 16l 29 B 4a 4.17 .
7 Cr 16l 30 B 4a 4.43 .
7 Cr 16l 31 B 4a 4.43 .
7 Cr 16l 32 B 4a 4.43 .
8 Cr 16l 9 Cr 16l 2.63 .
8 Cr 16l 10 Cr 16l 2.85 .
8 Cr 16l 11 Cr 16l 4.07 .
8 Cr 16l 12 Cr 16l 5.32 .
8 Cr 16l 13 Cr 16l 2.49 .
8 Cr 16l 14 Cr 16l 2.49 .
8 Cr 16l 15 Cr 16l 4.07 .
8 Cr 16l 16 Cr 16l 3.92 .
8 Cr 16l 17 Cr 4c 2.91 .
8 Cr 16l 18 Cr 4c 6.29 .
8 Cr 16l 19 Cr 4c 5.13 .
8 Cr 16l 20 Cr 4c 5.32 .
8 Cr 16l 21 B 8h 4.43 .
8 Cr 16l 22 B 8h 3.55 .
8 Cr 16l 23 B 8h 4.17 .
8 Cr 16l 24 B 8h 4.43 .
8 Cr 16l 25 B 8h 2.27 .
8 Cr 16l 26 B 8h 2.27 .
8 Cr 16l 27 B 8h 2.16 .
8 Cr 16l 28 B 8h 3.73 .
8 Cr 16l 29 B 4a 2.18 .
8 Cr 16l 30 B 4a 2.16 .
8 Cr 16l 31 B 4a 4.43 .
8 Cr 16l 32 B 4a 4.43 .
9 Cr 16l 10 Cr 16l 2.85 .
9 Cr 16l 11 Cr 16l 4.07 .
9 Cr 16l 12 Cr 16l 5.32 .
9 Cr 16l 13 Cr 16l 2.49 .
9 Cr 16l 14 Cr 16l 2.49 .
9 Cr 16l 15 Cr 16l 4.07 .
9 Cr 16l 16 Cr 16l 2.91 .
9 Cr 16l 17 Cr 4c 3.92 .
9 Cr 16l 18 Cr 4c 5.13 .
9 Cr 16l 19 Cr 4c 6.29 .
9 Cr 16l 20 Cr 4c 5.32 .
9 Cr 16l 21 B 8h 4.43 .
9 Cr 16l 22 B 8h 4.17 .
9 Cr 16l 23 B 8h 3.55 .
9 Cr 16l 24 B 8h 4.43 .
9 Cr 16l 25 B 8h 2.27 .
9 Cr 16l 26 B 8h 2.27 .
9 Cr 16l 27 B 8h 2.16 .
9 Cr 16l 28 B 8h 2.18 .
9 Cr 16l 29 B 4a 3.73 .
9 Cr 16l 30 B 4a 2.16 .
9 Cr 16l 31 B 4a 4.43 .
9 Cr 16l 32 B 4a 4.43 .
10 Cr 16l 11 Cr 16l 3.92 .
10 Cr 16l 12 Cr 16l 5.13 .
10 Cr 16l 13 Cr 16l 2.49 .
10 Cr 16l 14 Cr 16l 2.49 .
10 Cr 16l 15 Cr 16l 2.91 .
10 Cr 16l 16 Cr 16l 4.07 .
10 Cr 16l 17 Cr 4c 4.07 .
10 Cr 16l 18 Cr 4c 5.32 .
10 Cr 16l 19 Cr 4c 5.32 .
10 Cr 16l 20 Cr 4c 6.29 .
10 Cr 16l 21 B 8h 4.17 .
10 Cr 16l 22 B 8h 4.43 .
10 Cr 16l 23 B 8h 4.43 .
10 Cr 16l 24 B 8h 3.55 .
10 Cr 16l 25 B 8h 2.27 .
10 Cr 16l 26 B 8h 2.27 .
10 Cr 16l 27 B 8h 2.18 .
10 Cr 16l 28 B 8h 2.16 .
10 Cr 16l 29 B 4a 2.16 .
10 Cr 16l 30 B 4a 3.73 .
10 Cr 16l 31 B 4a 4.43 .
10 Cr 16l 32 B 4a 4.43 .
11 Cr 16l 12 Cr 16l 4.37 .
11 Cr 16l 13 Cr 16l 2.49 .
11 Cr 16l 14 Cr 16l 2.49 .
11 Cr 16l 15 Cr 16l 2.63 .
11 Cr 16l 16 Cr 16l 2.85 .
11 Cr 16l 17 Cr 4c 2.85 .
11 Cr 16l 18 Cr 4c 2.79 .
11 Cr 16l 19 Cr 4c 2.79 .
11 Cr 16l 20 Cr 4c 2.40 .
11 Cr 16l 21 B 8h 3.55 .
11 Cr 16l 22 B 8h 4.43 .
11 Cr 16l 23 B 8h 4.43 .
11 Cr 16l 24 B 8h 4.17 .
11 Cr 16l 25 B 8h 4.43 .
11 Cr 16l 26 B 8h 4.43 .
11 Cr 16l 27 B 8h 3.73 .
11 Cr 16l 28 B 8h 2.16 .
11 Cr 16l 29 B 4a 2.16 .
11 Cr 16l 30 B 4a 2.18 .
11 Cr 16l 31 B 4a 2.27 .
11 Cr 16l 32 B 4a 2.27 .
12 Cr 16l 13 Cr 16l 4.06 .
12 Cr 16l 14 Cr 16l 4.06 .
12 Cr 16l 15 Cr 16l 2.40 .
12 Cr 16l 16 Cr 16l 2.79 .
12 Cr 16l 17 Cr 4c 2.79 .
12 Cr 16l 18 Cr 4c 2.85 .
12 Cr 16l 19 Cr 4c 2.85 .
12 Cr 16l 20 Cr 4c 2.63 .
12 Cr 16l 21 B 8h 3.73 .
12 Cr 16l 22 B 8h 2.16 .
12 Cr 16l 23 B 8h 2.16 .
12 Cr 16l 24 B 8h 2.18 .
12 Cr 16l 25 B 8h 4.43 .
12 Cr 16l 26 B 8h 4.43 .
12 Cr 16l 27 B 8h 3.55 .
12 Cr 16l 28 B 8h 4.43 .
12 Cr 16l 29 B 4a 4.43 .
12 Cr 16l 30 B 4a 4.17 .
12 Cr 16l 31 B 4a 2.27 .
12 Cr 16l 32 B 4a 2.27 .
13 Cr 16l 14 Cr 16l 3.85 .
13 Cr 16l 15 Cr 16l 2.49 .
13 Cr 16l 16 Cr 16l 2.49 .
13 Cr 16l 17 Cr 4c 2.49 .
13 Cr 16l 18 Cr 4c 4.06 .
13 Cr 16l 19 Cr 4c 4.06 .
13 Cr 16l 20 Cr 4c 4.06 .
13 Cr 16l 21 B 8h 5.43 .
13 Cr 16l 22 B 8h 5.43 .
13 Cr 16l 23 B 8h 5.43 .
13 Cr 16l 24 B 8h 5.43 .
13 Cr 16l 25 B 8h 4.58 .
13 Cr 16l 26 B 8h 2.49 .
13 Cr 16l 27 B 8h 2.18 .
13 Cr 16l 28 B 8h 2.18 .
13 Cr 16l 29 B 4a 2.18 .
13 Cr 16l 30 B 4a 2.18 .
13 Cr 16l 31 B 4a 2.49 .
13 Cr 16l 32 B 4a 4.58 .
14 Cr 16l 15 Cr 16l 2.49 .
14 Cr 16l 16 Cr 16l 2.49 .
14 Cr 16l 17 Cr 4c 2.49 .
14 Cr 16l 18 Cr 4c 4.06 .
14 Cr 16l 19 Cr 4c 4.06 .
14 Cr 16l 20 Cr 4c 4.06 .
14 Cr 16l 21 B 8h 5.43 .
14 Cr 16l 22 B 8h 5.43 .
14 Cr 16l 23 B 8h 5.43 .
14 Cr 16l 24 B 8h 5.43 .
14 Cr 16l 25 B 8h 2.49 .
14 Cr 16l 26 B 8h 4.58 .
14 Cr 16l 27 B 8h 2.18 .
14 Cr 16l 28 B 8h 2.18 .
14 Cr 16l 29 B 4a 2.18 .
14 Cr 16l 30 B 4a 2.18 .
14 Cr 16l 31 B 4a 4.58 .
14 Cr 16l 32 B 4a 2.49 .
15 Cr 16l 16 Cr 16l 2.85 .
15 Cr 16l 17 Cr 4c 2.85 .
15 Cr 16l 18 Cr 4c 2.79 .
15 Cr 16l 19 Cr 4c 2.79 .
15 Cr 16l 20 Cr 4c 4.37 .
15 Cr 16l 21 B 8h 4.17 .
15 Cr 16l 22 B 8h 4.43 .
15 Cr 16l 23 B 8h 4.43 .
15 Cr 16l 24 B 8h 3.55 .
15 Cr 16l 25 B 8h 4.43 .
15 Cr 16l 26 B 8h 4.43 .
15 Cr 16l 27 B 8h 2.18 .
15 Cr 16l 28 B 8h 2.16 .
15 Cr 16l 29 B 4a 2.16 .
15 Cr 16l 30 B 4a 3.73 .
15 Cr 16l 31 B 4a 2.27 .
15 Cr 16l 32 B 4a 2.27 .
16 Cr 16l 17 Cr 4c 2.63 .
16 Cr 16l 18 Cr 4c 2.40 .
16 Cr 16l 19 Cr 4c 4.37 .
16 Cr 16l 20 Cr 4c 2.79 .
16 Cr 16l 21 B 8h 4.43 .
16 Cr 16l 22 B 8h 4.17 .
16 Cr 16l 23 B 8h 3.55 .
16 Cr 16l 24 B 8h 4.43 .
16 Cr 16l 25 B 8h 4.43 .
16 Cr 16l 26 B 8h 4.43 .
16 Cr 16l 27 B 8h 2.16 .
16 Cr 16l 28 B 8h 2.18 .
16 Cr 16l 29 B 4a 3.73 .
16 Cr 16l 30 B 4a 2.16 .
16 Cr 16l 31 B 4a 2.27 .
16 Cr 16l 32 B 4a 2.27 .
17 Cr 4c 18 Cr 4c 4.37 .
17 Cr 4c 19 Cr 4c 2.40 .
17 Cr 4c 20 Cr 4c 2.79 .
17 Cr 4c 21 B 8h 4.43 .
17 Cr 4c 22 B 8h 3.55 .
17 Cr 4c 23 B 8h 4.17 .
17 Cr 4c 24 B 8h 4.43 .
17 Cr 4c 25 B 8h 4.43 .
17 Cr 4c 26 B 8h 4.43 .
17 Cr 4c 27 B 8h 2.16 .
17 Cr 4c 28 B 8h 3.73 .
17 Cr 4c 29 B 4a 2.18 .
17 Cr 4c 30 B 4a 2.16 .
17 Cr 4c 31 B 4a 2.27 .
17 Cr 4c 32 B 4a 2.27 .
18 Cr 4c 19 Cr 4c 2.63 .
18 Cr 4c 20 Cr 4c 2.85 .
18 Cr 4c 21 B 8h 2.16 .
18 Cr 4c 22 B 8h 3.73 .
18 Cr 4c 23 B 8h 2.18 .
18 Cr 4c 24 B 8h 2.16 .
18 Cr 4c 25 B 8h 4.43 .
18 Cr 4c 26 B 8h 4.43 .
18 Cr 4c 27 B 8h 4.43 .
18 Cr 4c 28 B 8h 3.55 .
18 Cr 4c 29 B 4a 4.17 .
18 Cr 4c 30 B 4a 4.43 .
18 Cr 4c 31 B 4a 2.27 .
18 Cr 4c 32 B 4a 2.27 .
19 Cr 4c 20 Cr 4c 2.85 .
19 Cr 4c 21 B 8h 2.16 .
19 Cr 4c 22 B 8h 2.18 .
19 Cr 4c 23 B 8h 3.73 .
19 Cr 4c 24 B 8h 2.16 .
19 Cr 4c 25 B 8h 4.43 .
19 Cr 4c 26 B 8h 4.43 .
19 Cr 4c 27 B 8h 4.43 .
19 Cr 4c 28 B 8h 4.17 .
19 Cr 4c 29 B 4a 3.55 .
19 Cr 4c 30 B 4a 4.43 .
19 Cr 4c 31 B 4a 2.27 .
19 Cr 4c 32 B 4a 2.27 .
20 Cr 4c 21 B 8h 2.18 .
20 Cr 4c 22 B 8h 2.16 .
20 Cr 4c 23 B 8h 2.16 .
20 Cr 4c 24 B 8h 3.73 .
20 Cr 4c 25 B 8h 4.43 .
20 Cr 4c 26 B 8h 4.43 .
20 Cr 4c 27 B 8h 4.17 .
20 Cr 4c 28 B 8h 4.43 .
20 Cr 4c 29 B 4a 4.43 .
20 Cr 4c 30 B 4a 3.55 .
20 Cr 4c 31 B 4a 2.27 .
20 Cr 4c 32 B 4a 2.27 .
21 B 8h 22 B 8h 3.08 .
21 B 8h 23 B 8h 3.08 .
21 B 8h 24 B 8h 1.81 .
21 B 8h 25 B 8h 3.31 .
21 B 8h 26 B 8h 3.31 .
21 B 8h 27 B 8h 6.29 .
21 B 8h 28 B 8h 5.14 .
21 B 8h 29 B 4a 5.14 .
21 B 8h 30 B 4a 5.38 .
21 B 8h 31 B 4a 3.31 .
21 B 8h 32 B 4a 3.31 .
22 B 8h 23 B 8h 1.81 .
22 B 8h 24 B 8h 3.08 .
22 B 8h 25 B 8h 3.31 .
22 B 8h 26 B 8h 3.31 .
22 B 8h 27 B 8h 5.14 .
22 B 8h 28 B 8h 6.29 .
22 B 8h 29 B 4a 5.38 .
22 B 8h 30 B 4a 5.14 .
22 B 8h 31 B 4a 3.31 .
22 B 8h 32 B 4a 3.31 .
23 B 8h 24 B 8h 3.08 .
23 B 8h 25 B 8h 3.31 .
23 B 8h 26 B 8h 3.31 .
23 B 8h 27 B 8h 5.14 .
23 B 8h 28 B 8h 5.38 .
23 B 8h 29 B 4a 6.29 .
23 B 8h 30 B 4a 5.14 .
23 B 8h 31 B 4a 3.31 .
23 B 8h 32 B 4a 3.31 .
24 B 8h 25 B 8h 3.31 .
24 B 8h 26 B 8h 3.31 .
24 B 8h 27 B 8h 5.38 .
24 B 8h 28 B 8h 5.14 .
24 B 8h 29 B 4a 5.14 .
24 B 8h 30 B 4a 6.29 .
24 B 8h 31 B 4a 3.31 .
24 B 8h 32 B 4a 3.31 .
25 B 8h 26 B 8h 3.85 .
25 B 8h 27 B 8h 3.31 .
25 B 8h 28 B 8h 3.31 .
25 B 8h 29 B 4a 3.31 .
25 B 8h 30 B 4a 3.31 .
25 B 8h 31 B 4a 6.29 .
25 B 8h 32 B 4a 4.98 .
26 B 8h 27 B 8h 3.31 .
26 B 8h 28 B 8h 3.31 .
26 B 8h 29 B 4a 3.31 .
26 B 8h 30 B 4a 3.31 .
26 B 8h 31 B 4a 4.98 .
26 B 8h 32 B 4a 6.29 .
27 B 8h 28 B 8h 3.08 .
27 B 8h 29 B 4a 3.08 .
27 B 8h 30 B 4a 1.81 .
27 B 8h 31 B 4a 3.31 .
27 B 8h 32 B 4a 3.31 .
28 B 8h 29 B 4a 1.81 .
28 B 8h 30 B 4a 3.08 .
28 B 8h 31 B 4a 3.31 .
28 B 8h 32 B 4a 3.31 .
29 B 4a 30 B 4a 3.08 .
29 B 4a 31 B 4a 3.31 .
29 B 4a 32 B 4a 3.31 .
30 B 4a 31 B 4a 3.31 .
30 B 4a 32 B 4a 3.31 .
31 B 4a 32 B 4a 3.85 .
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-15617
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