Material:

Zr2Co12B

ID:

MMD-526

Explore database:

Compounds with the same formula: Zr2Co12B (6 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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Zr2Co12B

The number of formula units per unit cell

2

The total number of atoms per unit cell

30

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

24.8270

b (Å)

3.7830

c (Å)

3.7770

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

354.738

Density (g/cm3)

8.430

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-149.9 meV/atom

Formation energy above hull

66.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co12B

6 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

26.85 μB/cell

Averaged magnetic moment

0.90 μB/atom

Magnetic polarization, Js = μ0Ms

0.88 T (= 700.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.67 MJ/m3 (= 1.49 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.11 MJ/m3 (= -0.24 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.78 MJ/m3 (= -1.73 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.04

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 B 2a 0.000000 0.000000 0.000000 -0.02 . .
2 B 2a 0.500000 0.500000 0.000000 -0.02 . .
3 Co 2d 0.000000 0.000000 0.500000 0.16 . .
4 Co 2d 0.500000 0.500000 0.500000 0.16 . .
5 Co 4i 0.217090 0.000000 0.000000 1.63 . .
6 Co 4i 0.782910 0.000000 0.000000 1.63 . .
7 Co 4i 0.717090 0.500000 0.000000 1.63 . .
8 Co 4i 0.282910 0.500000 0.000000 1.63 . .
9 Co 4i 0.343950 0.000000 0.000000 1.44 . .
10 Co 4i 0.656050 0.000000 0.000000 1.44 . .
11 Co 4i 0.843950 0.500000 0.000000 1.44 . .
12 Co 4i 0.156050 0.500000 0.000000 1.44 . .
13 Co 2b 0.500000 0.000000 0.000000 0.18 . .
14 Co 2b 0.000000 0.500000 0.000000 0.18 . .
15 Co 4j 0.282870 0.000000 0.500000 1.79 . .
16 Co 4j 0.717130 0.000000 0.500000 1.79 . .
17 Co 4j 0.782870 0.500000 0.500000 1.79 . .
18 Co 4j 0.217130 0.500000 0.500000 1.79 . .
19 Co 4j 0.844060 0.000000 0.500000 1.38 . .
20 Co 4j 0.155940 0.000000 0.500000 1.38 . .
21 Co 4j 0.344060 0.500000 0.500000 1.38 . .
22 Co 4j 0.655940 0.500000 0.500000 1.38 . .
23 Co 4i 0.080090 0.000000 0.000000 0.57 . .
24 Co 4i 0.919910 0.000000 0.000000 0.57 . .
25 Co 4i 0.580090 0.500000 0.000000 0.57 . .
26 Co 4i 0.419910 0.500000 0.000000 0.57 . .
27 Zr 4j 0.577830 0.000000 0.500000 -0.14 . .
28 Zr 4j 0.422170 0.000000 0.500000 -0.14 . .
29 Zr 4j 0.077830 0.500000 0.500000 -0.14 . .
30 Zr 4j 0.922170 0.500000 0.500000 -0.14 . .
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 2a 2 B 2a 12.56 .
1 B 2a 3 Co 2d 1.89 .
1 B 2a 4 Co 2d 12.70 .
1 B 2a 5 Co 4i 5.39 .
1 B 2a 6 Co 4i 5.39 .
1 B 2a 7 Co 4i 7.27 .
1 B 2a 8 Co 4i 7.27 .
1 B 2a 9 Co 4i 8.54 .
1 B 2a 10 Co 4i 8.54 .
1 B 2a 11 Co 4i 4.31 .
1 B 2a 12 Co 4i 4.31 .
1 B 2a 13 Co 2b 12.41 .
1 B 2a 14 Co 2b 1.89 .
1 B 2a 15 Co 4j 7.27 .
1 B 2a 16 Co 4j 7.27 .
1 B 2a 17 Co 4j 6.02 .
1 B 2a 18 Co 4j 6.02 .
1 B 2a 19 Co 4j 4.31 .
1 B 2a 20 Co 4j 4.31 .
1 B 2a 21 Co 4j 8.95 .
1 B 2a 22 Co 4j 8.95 .
1 B 2a 23 Co 4i 1.99 .
1 B 2a 24 Co 4i 1.99 .
1 B 2a 25 Co 4i 10.60 .
1 B 2a 26 Co 4i 10.60 .
1 B 2a 27 Zr 4j 10.65 .
1 B 2a 28 Zr 4j 10.65 .
1 B 2a 29 Zr 4j 3.30 .
1 B 2a 30 Zr 4j 3.30 .
2 B 2a 3 Co 2d 12.70 .
2 B 2a 4 Co 2d 1.89 .
2 B 2a 5 Co 4i 7.27 .
2 B 2a 6 Co 4i 7.27 .
2 B 2a 7 Co 4i 5.39 .
2 B 2a 8 Co 4i 5.39 .
2 B 2a 9 Co 4i 4.31 .
2 B 2a 10 Co 4i 4.31 .
2 B 2a 11 Co 4i 8.54 .
2 B 2a 12 Co 4i 8.54 .
2 B 2a 13 Co 2b 1.89 .
2 B 2a 14 Co 2b 12.41 .
2 B 2a 15 Co 4j 6.02 .
2 B 2a 16 Co 4j 6.02 .
2 B 2a 17 Co 4j 7.27 .
2 B 2a 18 Co 4j 7.27 .
2 B 2a 19 Co 4j 8.95 .
2 B 2a 20 Co 4j 8.95 .
2 B 2a 21 Co 4j 4.31 .
2 B 2a 22 Co 4j 4.31 .
2 B 2a 23 Co 4i 10.60 .
2 B 2a 24 Co 4i 10.60 .
2 B 2a 25 Co 4i 1.99 .
2 B 2a 26 Co 4i 1.99 .
2 B 2a 27 Zr 4j 3.30 .
2 B 2a 28 Zr 4j 3.30 .
2 B 2a 29 Zr 4j 10.65 .
2 B 2a 30 Zr 4j 10.65 .
3 Co 2d 4 Co 2d 12.56 .
3 Co 2d 5 Co 4i 5.71 .
3 Co 2d 6 Co 4i 5.71 .
3 Co 2d 7 Co 4i 7.52 .
3 Co 2d 8 Co 4i 7.52 .
3 Co 2d 9 Co 4i 8.75 .
3 Co 2d 10 Co 4i 8.75 .
3 Co 2d 11 Co 4i 4.71 .
3 Co 2d 12 Co 4i 4.71 .
3 Co 2d 13 Co 2b 12.56 .
3 Co 2d 14 Co 2b 2.67 .
3 Co 2d 15 Co 4j 7.02 .
3 Co 2d 16 Co 4j 7.02 .
3 Co 2d 17 Co 4j 5.71 .
3 Co 2d 18 Co 4j 5.71 .
3 Co 2d 19 Co 4j 3.87 .
3 Co 2d 20 Co 4j 3.87 .
3 Co 2d 21 Co 4j 8.75 .
3 Co 2d 22 Co 4j 8.75 .
3 Co 2d 23 Co 4i 2.74 .
3 Co 2d 24 Co 4i 2.74 .
3 Co 2d 25 Co 4i 10.76 .
3 Co 2d 26 Co 4i 10.76 .
3 Co 2d 27 Zr 4j 10.48 .
3 Co 2d 28 Zr 4j 10.48 .
3 Co 2d 29 Zr 4j 2.70 .
3 Co 2d 30 Zr 4j 2.70 .
4 Co 2d 5 Co 4i 7.52 .
4 Co 2d 6 Co 4i 7.52 .
4 Co 2d 7 Co 4i 5.71 .
4 Co 2d 8 Co 4i 5.71 .
4 Co 2d 9 Co 4i 4.71 .
4 Co 2d 10 Co 4i 4.71 .
4 Co 2d 11 Co 4i 8.75 .
4 Co 2d 12 Co 4i 8.75 .
4 Co 2d 13 Co 2b 2.67 .
4 Co 2d 14 Co 2b 12.56 .
4 Co 2d 15 Co 4j 5.71 .
4 Co 2d 16 Co 4j 5.71 .
4 Co 2d 17 Co 4j 7.02 .
4 Co 2d 18 Co 4j 7.02 .
4 Co 2d 19 Co 4j 8.75 .
4 Co 2d 20 Co 4j 8.75 .
4 Co 2d 21 Co 4j 3.87 .
4 Co 2d 22 Co 4j 3.87 .
4 Co 2d 23 Co 4i 10.76 .
4 Co 2d 24 Co 4i 10.76 .
4 Co 2d 25 Co 4i 2.74 .
4 Co 2d 26 Co 4i 2.74 .
4 Co 2d 27 Zr 4j 2.70 .
4 Co 2d 28 Zr 4j 2.70 .
4 Co 2d 29 Zr 4j 10.48 .
4 Co 2d 30 Zr 4j 10.48 .
5 Co 4i 6 Co 4i 10.78 .
5 Co 4i 7 Co 4i 12.56 .
5 Co 4i 8 Co 4i 2.50 .
5 Co 4i 9 Co 4i 3.15 .
5 Co 4i 10 Co 4i 10.90 .
5 Co 4i 11 Co 4i 9.46 .
5 Co 4i 12 Co 4i 2.42 .
5 Co 4i 13 Co 2b 7.02 .
5 Co 4i 14 Co 2b 5.71 .
5 Co 4i 15 Co 4j 2.50 .
5 Co 4i 16 Co 4j 12.56 .
5 Co 4i 17 Co 4j 11.11 .
5 Co 4i 18 Co 4j 2.67 .
5 Co 4i 19 Co 4j 9.45 .
5 Co 4i 20 Co 4j 2.42 .
5 Co 4i 21 Co 4j 4.13 .
5 Co 4i 22 Co 4j 11.22 .
5 Co 4i 23 Co 4i 3.40 .
5 Co 4i 24 Co 4i 7.38 .
5 Co 4i 25 Co 4i 9.21 .
5 Co 4i 26 Co 4i 5.38 .
5 Co 4i 27 Zr 4j 9.15 .
5 Co 4i 28 Zr 4j 5.43 .
5 Co 4i 29 Zr 4j 4.37 .
5 Co 4i 30 Zr 4j 7.79 .
6 Co 4i 7 Co 4i 2.50 .
6 Co 4i 8 Co 4i 12.56 .
6 Co 4i 9 Co 4i 10.90 .
6 Co 4i 10 Co 4i 3.15 .
6 Co 4i 11 Co 4i 2.42 .
6 Co 4i 12 Co 4i 9.46 .
6 Co 4i 13 Co 2b 7.02 .
6 Co 4i 14 Co 2b 5.71 .
6 Co 4i 15 Co 4j 12.56 .
6 Co 4i 16 Co 4j 2.50 .
6 Co 4i 17 Co 4j 2.67 .
6 Co 4i 18 Co 4j 11.11 .
6 Co 4i 19 Co 4j 2.42 .
6 Co 4i 20 Co 4j 9.45 .
6 Co 4i 21 Co 4j 11.22 .
6 Co 4i 22 Co 4j 4.13 .
6 Co 4i 23 Co 4i 7.38 .
6 Co 4i 24 Co 4i 3.40 .
6 Co 4i 25 Co 4i 5.38 .
6 Co 4i 26 Co 4i 9.21 .
6 Co 4i 27 Zr 4j 5.43 .
6 Co 4i 28 Zr 4j 9.15 .
6 Co 4i 29 Zr 4j 7.79 .
6 Co 4i 30 Zr 4j 4.37 .
7 Co 4i 8 Co 4i 10.78 .
7 Co 4i 9 Co 4i 9.46 .
7 Co 4i 10 Co 4i 2.42 .
7 Co 4i 11 Co 4i 3.15 .
7 Co 4i 12 Co 4i 10.90 .
7 Co 4i 13 Co 2b 5.71 .
7 Co 4i 14 Co 2b 7.02 .
7 Co 4i 15 Co 4j 11.11 .
7 Co 4i 16 Co 4j 2.67 .
7 Co 4i 17 Co 4j 2.50 .
7 Co 4i 18 Co 4j 12.56 .
7 Co 4i 19 Co 4j 4.13 .
7 Co 4i 20 Co 4j 11.22 .
7 Co 4i 21 Co 4j 9.45 .
7 Co 4i 22 Co 4j 2.42 .
7 Co 4i 23 Co 4i 9.21 .
7 Co 4i 24 Co 4i 5.38 .
7 Co 4i 25 Co 4i 3.40 .
7 Co 4i 26 Co 4i 7.38 .
7 Co 4i 27 Zr 4j 4.37 .
7 Co 4i 28 Zr 4j 7.79 .
7 Co 4i 29 Zr 4j 9.15 .
7 Co 4i 30 Zr 4j 5.43 .
8 Co 4i 9 Co 4i 2.42 .
8 Co 4i 10 Co 4i 9.46 .
8 Co 4i 11 Co 4i 10.90 .
8 Co 4i 12 Co 4i 3.15 .
8 Co 4i 13 Co 2b 5.71 .
8 Co 4i 14 Co 2b 7.02 .
8 Co 4i 15 Co 4j 2.67 .
8 Co 4i 16 Co 4j 11.11 .
8 Co 4i 17 Co 4j 12.56 .
8 Co 4i 18 Co 4j 2.50 .
8 Co 4i 19 Co 4j 11.22 .
8 Co 4i 20 Co 4j 4.13 .
8 Co 4i 21 Co 4j 2.42 .
8 Co 4i 22 Co 4j 9.45 .
8 Co 4i 23 Co 4i 5.38 .
8 Co 4i 24 Co 4i 9.21 .
8 Co 4i 25 Co 4i 7.38 .
8 Co 4i 26 Co 4i 3.40 .
8 Co 4i 27 Zr 4j 7.79 .
8 Co 4i 28 Zr 4j 4.37 .
8 Co 4i 29 Zr 4j 5.43 .
8 Co 4i 30 Zr 4j 9.15 .
9 Co 4i 10 Co 4i 7.75 .
9 Co 4i 11 Co 4i 12.56 .
9 Co 4i 12 Co 4i 5.03 .
9 Co 4i 13 Co 2b 3.87 .
9 Co 4i 14 Co 2b 8.75 .
9 Co 4i 15 Co 4j 2.42 .
9 Co 4i 16 Co 4j 9.46 .
9 Co 4i 17 Co 4j 11.22 .
9 Co 4i 18 Co 4j 4.13 .
9 Co 4i 19 Co 4j 12.55 .
9 Co 4i 20 Co 4j 5.04 .
9 Co 4i 21 Co 4j 2.67 .
9 Co 4i 22 Co 4j 8.19 .
9 Co 4i 23 Co 4i 6.55 .
9 Co 4i 24 Co 4i 10.53 .
9 Co 4i 25 Co 4i 6.16 .
9 Co 4i 26 Co 4i 2.67 .
9 Co 4i 27 Zr 4j 6.11 .
9 Co 4i 28 Zr 4j 2.71 .
9 Co 4i 29 Zr 4j 7.13 .
9 Co 4i 30 Zr 4j 10.81 .
10 Co 4i 11 Co 4i 5.03 .
10 Co 4i 12 Co 4i 12.56 .
10 Co 4i 13 Co 2b 3.87 .
10 Co 4i 14 Co 2b 8.75 .
10 Co 4i 15 Co 4j 9.46 .
10 Co 4i 16 Co 4j 2.42 .
10 Co 4i 17 Co 4j 4.13 .
10 Co 4i 18 Co 4j 11.22 .
10 Co 4i 19 Co 4j 5.04 .
10 Co 4i 20 Co 4j 12.55 .
10 Co 4i 21 Co 4j 8.19 .
10 Co 4i 22 Co 4j 2.67 .
10 Co 4i 23 Co 4i 10.53 .
10 Co 4i 24 Co 4i 6.55 .
10 Co 4i 25 Co 4i 2.67 .
10 Co 4i 26 Co 4i 6.16 .
10 Co 4i 27 Zr 4j 2.71 .
10 Co 4i 28 Zr 4j 6.11 .
10 Co 4i 29 Zr 4j 10.81 .
10 Co 4i 30 Zr 4j 7.13 .
11 Co 4i 12 Co 4i 7.75 .
11 Co 4i 13 Co 2b 8.75 .
11 Co 4i 14 Co 2b 3.87 .
11 Co 4i 15 Co 4j 11.22 .
11 Co 4i 16 Co 4j 4.13 .
11 Co 4i 17 Co 4j 2.42 .
11 Co 4i 18 Co 4j 9.46 .
11 Co 4i 19 Co 4j 2.67 .
11 Co 4i 20 Co 4j 8.19 .
11 Co 4i 21 Co 4j 12.55 .
11 Co 4i 22 Co 4j 5.04 .
11 Co 4i 23 Co 4i 6.16 .
11 Co 4i 24 Co 4i 2.67 .
11 Co 4i 25 Co 4i 6.55 .
11 Co 4i 26 Co 4i 10.53 .
11 Co 4i 27 Zr 4j 7.13 .
11 Co 4i 28 Zr 4j 10.81 .
11 Co 4i 29 Zr 4j 6.11 .
11 Co 4i 30 Zr 4j 2.71 .
12 Co 4i 13 Co 2b 8.75 .
12 Co 4i 14 Co 2b 3.87 .
12 Co 4i 15 Co 4j 4.13 .
12 Co 4i 16 Co 4j 11.22 .
12 Co 4i 17 Co 4j 9.46 .
12 Co 4i 18 Co 4j 2.42 .
12 Co 4i 19 Co 4j 8.19 .
12 Co 4i 20 Co 4j 2.67 .
12 Co 4i 21 Co 4j 5.04 .
12 Co 4i 22 Co 4j 12.55 .
12 Co 4i 23 Co 4i 2.67 .
12 Co 4i 24 Co 4i 6.16 .
12 Co 4i 25 Co 4i 10.53 .
12 Co 4i 26 Co 4i 6.55 .
12 Co 4i 27 Zr 4j 10.81 .
12 Co 4i 28 Zr 4j 7.13 .
12 Co 4i 29 Zr 4j 2.71 .
12 Co 4i 30 Zr 4j 6.11 .
13 Co 2b 14 Co 2b 12.56 .
13 Co 2b 15 Co 4j 5.71 .
13 Co 2b 16 Co 4j 5.71 .
13 Co 2b 17 Co 4j 7.51 .
13 Co 2b 18 Co 4j 7.51 .
13 Co 2b 19 Co 4j 8.75 .
13 Co 2b 20 Co 4j 8.75 .
13 Co 2b 21 Co 4j 4.70 .
13 Co 2b 22 Co 4j 4.70 .
13 Co 2b 23 Co 4i 10.43 .
13 Co 2b 24 Co 4i 10.43 .
13 Co 2b 25 Co 4i 2.74 .
13 Co 2b 26 Co 4i 2.74 .
13 Co 2b 27 Zr 4j 2.70 .
13 Co 2b 28 Zr 4j 2.70 .
13 Co 2b 29 Zr 4j 10.82 .
13 Co 2b 30 Zr 4j 10.82 .
14 Co 2b 15 Co 4j 7.51 .
14 Co 2b 16 Co 4j 7.51 .
14 Co 2b 17 Co 4j 5.71 .
14 Co 2b 18 Co 4j 5.71 .
14 Co 2b 19 Co 4j 4.70 .
14 Co 2b 20 Co 4j 4.70 .
14 Co 2b 21 Co 4j 8.75 .
14 Co 2b 22 Co 4j 8.75 .
14 Co 2b 23 Co 4i 2.74 .
14 Co 2b 24 Co 4i 2.74 .
14 Co 2b 25 Co 4i 10.43 .
14 Co 2b 26 Co 4i 10.43 .
14 Co 2b 27 Zr 4j 10.82 .
14 Co 2b 28 Zr 4j 10.82 .
14 Co 2b 29 Zr 4j 2.70 .
14 Co 2b 30 Zr 4j 2.70 .
15 Co 4j 16 Co 4j 10.78 .
15 Co 4j 17 Co 4j 12.56 .
15 Co 4j 18 Co 4j 2.50 .
15 Co 4j 19 Co 4j 10.89 .
15 Co 4j 20 Co 4j 3.15 .
15 Co 4j 21 Co 4j 2.43 .
15 Co 4j 22 Co 4j 9.45 .
15 Co 4j 23 Co 4i 5.38 .
15 Co 4j 24 Co 4i 9.21 .
15 Co 4j 25 Co 4i 7.85 .
15 Co 4j 26 Co 4i 4.33 .
15 Co 4j 27 Zr 4j 7.32 .
15 Co 4j 28 Zr 4j 3.46 .
15 Co 4j 29 Zr 4j 5.43 .
15 Co 4j 30 Zr 4j 9.15 .
16 Co 4j 17 Co 4j 2.50 .
16 Co 4j 18 Co 4j 12.56 .
16 Co 4j 19 Co 4j 3.15 .
16 Co 4j 20 Co 4j 10.89 .
16 Co 4j 21 Co 4j 9.45 .
16 Co 4j 22 Co 4j 2.43 .
16 Co 4j 23 Co 4i 9.21 .
16 Co 4j 24 Co 4i 5.38 .
16 Co 4j 25 Co 4i 4.33 .
16 Co 4j 26 Co 4i 7.85 .
16 Co 4j 27 Zr 4j 3.46 .
16 Co 4j 28 Zr 4j 7.32 .
16 Co 4j 29 Zr 4j 9.15 .
16 Co 4j 30 Zr 4j 5.43 .
17 Co 4j 18 Co 4j 10.78 .
17 Co 4j 19 Co 4j 2.43 .
17 Co 4j 20 Co 4j 9.45 .
17 Co 4j 21 Co 4j 10.89 .
17 Co 4j 22 Co 4j 3.15 .
17 Co 4j 23 Co 4i 7.85 .
17 Co 4j 24 Co 4i 4.33 .
17 Co 4j 25 Co 4i 5.38 .
17 Co 4j 26 Co 4i 9.21 .
17 Co 4j 27 Zr 4j 5.43 .
17 Co 4j 28 Zr 4j 9.15 .
17 Co 4j 29 Zr 4j 7.32 .
17 Co 4j 30 Zr 4j 3.46 .
18 Co 4j 19 Co 4j 9.45 .
18 Co 4j 20 Co 4j 2.43 .
18 Co 4j 21 Co 4j 3.15 .
18 Co 4j 22 Co 4j 10.89 .
18 Co 4j 23 Co 4i 4.33 .
18 Co 4j 24 Co 4i 7.85 .
18 Co 4j 25 Co 4i 9.21 .
18 Co 4j 26 Co 4i 5.38 .
18 Co 4j 27 Zr 4j 9.15 .
18 Co 4j 28 Zr 4j 5.43 .
18 Co 4j 29 Zr 4j 3.46 .
18 Co 4j 30 Zr 4j 7.32 .
19 Co 4j 20 Co 4j 7.74 .
19 Co 4j 21 Co 4j 12.56 .
19 Co 4j 22 Co 4j 5.04 .
19 Co 4j 23 Co 4i 6.16 .
19 Co 4j 24 Co 4i 2.67 .
19 Co 4j 25 Co 4i 7.08 .
19 Co 4j 26 Co 4i 10.86 .
19 Co 4j 27 Zr 4j 6.61 .
19 Co 4j 28 Zr 4j 10.47 .
19 Co 4j 29 Zr 4j 6.10 .
19 Co 4j 30 Zr 4j 2.71 .
20 Co 4j 21 Co 4j 5.04 .
20 Co 4j 22 Co 4j 12.56 .
20 Co 4j 23 Co 4i 2.67 .
20 Co 4j 24 Co 4i 6.16 .
20 Co 4j 25 Co 4i 10.86 .
20 Co 4j 26 Co 4i 7.08 .
20 Co 4j 27 Zr 4j 10.47 .
20 Co 4j 28 Zr 4j 6.61 .
20 Co 4j 29 Zr 4j 2.71 .
20 Co 4j 30 Zr 4j 6.10 .
21 Co 4j 22 Co 4j 7.74 .
21 Co 4j 23 Co 4i 7.08 .
21 Co 4j 24 Co 4i 10.86 .
21 Co 4j 25 Co 4i 6.16 .
21 Co 4j 26 Co 4i 2.67 .
21 Co 4j 27 Zr 4j 6.10 .
21 Co 4j 28 Zr 4j 2.71 .
21 Co 4j 29 Zr 4j 6.61 .
21 Co 4j 30 Zr 4j 10.47 .
22 Co 4j 23 Co 4i 10.86 .
22 Co 4j 24 Co 4i 7.08 .
22 Co 4j 25 Co 4i 2.67 .
22 Co 4j 26 Co 4i 6.16 .
22 Co 4j 27 Zr 4j 2.71 .
22 Co 4j 28 Zr 4j 6.10 .
22 Co 4j 29 Zr 4j 10.47 .
22 Co 4j 30 Zr 4j 6.61 .
23 Co 4i 24 Co 4i 3.98 .
23 Co 4i 25 Co 4i 12.56 .
23 Co 4i 26 Co 4i 8.65 .
23 Co 4i 27 Zr 4j 12.50 .
23 Co 4i 28 Zr 4j 8.70 .
23 Co 4i 29 Zr 4j 2.67 .
23 Co 4i 30 Zr 4j 4.75 .
24 Co 4i 25 Co 4i 8.65 .
24 Co 4i 26 Co 4i 12.56 .
24 Co 4i 27 Zr 4j 8.70 .
24 Co 4i 28 Zr 4j 12.50 .
24 Co 4i 29 Zr 4j 4.75 .
24 Co 4i 30 Zr 4j 2.67 .
25 Co 4i 26 Co 4i 3.98 .
25 Co 4i 27 Zr 4j 2.67 .
25 Co 4i 28 Zr 4j 4.75 .
25 Co 4i 29 Zr 4j 12.50 .
25 Co 4i 30 Zr 4j 8.70 .
26 Co 4i 27 Zr 4j 4.75 .
26 Co 4i 28 Zr 4j 2.67 .
26 Co 4i 29 Zr 4j 8.70 .
26 Co 4i 30 Zr 4j 12.50 .
27 Zr 4j 28 Zr 4j 3.86 .
27 Zr 4j 29 Zr 4j 12.56 .
27 Zr 4j 30 Zr 4j 8.76 .
28 Zr 4j 29 Zr 4j 8.76 .
28 Zr 4j 30 Zr 4j 12.56 .
29 Zr 4j 30 Zr 4j 3.86 .
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) = (2, 12, 12) 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

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