Material:

Zr2Co12B

ID:

MMD-600

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)

24.7078

b (Å)

3.7910

c (Å)

3.7850

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

354.531

Density (g/cm3)

8.435

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-150.0 meV/atom

Formation energy above hull

66.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

0.69 MJ/m3 (= 1.51 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.12 MJ/m3 (= -0.27 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.81 MJ/m3 (= -1.78 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 B 2b 0.500000 0.000000 0.000000 -0.02 . .
2 B 2b 0.000000 0.500000 0.000000 -0.02 . .
3 Co 2c 0.500000 0.000000 0.500000 0.16 . .
4 Co 2c 0.000000 0.500000 0.500000 0.16 . .
5 Co 4i 0.717160 0.000000 0.000000 1.64 . .
6 Co 4i 0.282840 0.000000 0.000000 1.64 . .
7 Co 4i 0.217160 0.500000 0.000000 1.64 . .
8 Co 4i 0.782840 0.500000 0.000000 1.64 . .
9 Co 4i 0.843730 0.000000 0.000000 1.45 . .
10 Co 4i 0.156270 0.000000 0.000000 1.45 . .
11 Co 4i 0.343730 0.500000 0.000000 1.45 . .
12 Co 4i 0.656270 0.500000 0.000000 1.45 . .
13 Co 2a 0.000000 0.000000 0.000000 0.18 . .
14 Co 2a 0.500000 0.500000 0.000000 0.18 . .
15 Co 4j 0.782720 0.000000 0.500000 1.79 . .
16 Co 4j 0.217280 0.000000 0.500000 1.79 . .
17 Co 4j 0.282720 0.500000 0.500000 1.79 . .
18 Co 4j 0.717280 0.500000 0.500000 1.79 . .
19 Co 4j 0.343940 0.000000 0.500000 1.38 . .
20 Co 4j 0.656060 0.000000 0.500000 1.38 . .
21 Co 4j 0.843940 0.500000 0.500000 1.38 . .
22 Co 4j 0.156060 0.500000 0.500000 1.38 . .
23 Co 4i 0.580180 0.000000 0.000000 0.57 . .
24 Co 4i 0.419820 0.000000 0.000000 0.57 . .
25 Co 4i 0.080180 0.500000 0.000000 0.57 . .
26 Co 4i 0.919820 0.500000 0.000000 0.57 . .
27 Zr 4j 0.077840 0.000000 0.500000 -0.14 . .
28 Zr 4j 0.922160 0.000000 0.500000 -0.14 . .
29 Zr 4j 0.577840 0.500000 0.500000 -0.14 . .
30 Zr 4j 0.422160 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 2b 2 B 2b 12.50 .
1 B 2b 3 Co 2c 1.89 .
1 B 2b 4 Co 2c 12.64 .
1 B 2b 5 Co 4i 5.37 .
1 B 2b 6 Co 4i 5.37 .
1 B 2b 7 Co 4i 7.24 .
1 B 2b 8 Co 4i 7.24 .
1 B 2b 9 Co 4i 8.49 .
1 B 2b 10 Co 4i 8.49 .
1 B 2b 11 Co 4i 4.30 .
1 B 2b 12 Co 4i 4.30 .
1 B 2b 13 Co 2a 12.35 .
1 B 2b 14 Co 2a 1.90 .
1 B 2b 15 Co 4j 7.24 .
1 B 2b 16 Co 4j 7.24 .
1 B 2b 17 Co 4j 6.00 .
1 B 2b 18 Co 4j 6.00 .
1 B 2b 19 Co 4j 4.30 .
1 B 2b 20 Co 4j 4.30 .
1 B 2b 21 Co 4j 8.91 .
1 B 2b 22 Co 4j 8.91 .
1 B 2b 23 Co 4i 1.98 .
1 B 2b 24 Co 4i 1.98 .
1 B 2b 25 Co 4i 10.54 .
1 B 2b 26 Co 4i 10.54 .
1 B 2b 27 Zr 4j 10.60 .
1 B 2b 28 Zr 4j 10.60 .
1 B 2b 29 Zr 4j 3.30 .
1 B 2b 30 Zr 4j 3.30 .
2 B 2b 3 Co 2c 12.64 .
2 B 2b 4 Co 2c 1.89 .
2 B 2b 5 Co 4i 7.24 .
2 B 2b 6 Co 4i 7.24 .
2 B 2b 7 Co 4i 5.37 .
2 B 2b 8 Co 4i 5.37 .
2 B 2b 9 Co 4i 4.30 .
2 B 2b 10 Co 4i 4.30 .
2 B 2b 11 Co 4i 8.49 .
2 B 2b 12 Co 4i 8.49 .
2 B 2b 13 Co 2a 1.90 .
2 B 2b 14 Co 2a 12.35 .
2 B 2b 15 Co 4j 6.00 .
2 B 2b 16 Co 4j 6.00 .
2 B 2b 17 Co 4j 7.24 .
2 B 2b 18 Co 4j 7.24 .
2 B 2b 19 Co 4j 8.91 .
2 B 2b 20 Co 4j 8.91 .
2 B 2b 21 Co 4j 4.30 .
2 B 2b 22 Co 4j 4.30 .
2 B 2b 23 Co 4i 10.54 .
2 B 2b 24 Co 4i 10.54 .
2 B 2b 25 Co 4i 1.98 .
2 B 2b 26 Co 4i 1.98 .
2 B 2b 27 Zr 4j 3.30 .
2 B 2b 28 Zr 4j 3.30 .
2 B 2b 29 Zr 4j 10.60 .
2 B 2b 30 Zr 4j 10.60 .
3 Co 2c 4 Co 2c 12.50 .
3 Co 2c 5 Co 4i 5.69 .
3 Co 2c 6 Co 4i 5.69 .
3 Co 2c 7 Co 4i 7.48 .
3 Co 2c 8 Co 4i 7.48 .
3 Co 2c 9 Co 4i 8.70 .
3 Co 2c 10 Co 4i 8.70 .
3 Co 2c 11 Co 4i 4.70 .
3 Co 2c 12 Co 4i 4.70 .
3 Co 2c 13 Co 2a 12.50 .
3 Co 2c 14 Co 2a 2.68 .
3 Co 2c 15 Co 4j 6.99 .
3 Co 2c 16 Co 4j 6.99 .
3 Co 2c 17 Co 4j 5.69 .
3 Co 2c 18 Co 4j 5.69 .
3 Co 2c 19 Co 4j 3.86 .
3 Co 2c 20 Co 4j 3.86 .
3 Co 2c 21 Co 4j 8.71 .
3 Co 2c 22 Co 4j 8.71 .
3 Co 2c 23 Co 4i 2.74 .
3 Co 2c 24 Co 4i 2.74 .
3 Co 2c 25 Co 4i 10.71 .
3 Co 2c 26 Co 4i 10.71 .
3 Co 2c 27 Zr 4j 10.43 .
3 Co 2c 28 Zr 4j 10.43 .
3 Co 2c 29 Zr 4j 2.70 .
3 Co 2c 30 Zr 4j 2.70 .
4 Co 2c 5 Co 4i 7.48 .
4 Co 2c 6 Co 4i 7.48 .
4 Co 2c 7 Co 4i 5.69 .
4 Co 2c 8 Co 4i 5.69 .
4 Co 2c 9 Co 4i 4.70 .
4 Co 2c 10 Co 4i 4.70 .
4 Co 2c 11 Co 4i 8.70 .
4 Co 2c 12 Co 4i 8.70 .
4 Co 2c 13 Co 2a 2.68 .
4 Co 2c 14 Co 2a 12.50 .
4 Co 2c 15 Co 4j 5.69 .
4 Co 2c 16 Co 4j 5.69 .
4 Co 2c 17 Co 4j 6.99 .
4 Co 2c 18 Co 4j 6.99 .
4 Co 2c 19 Co 4j 8.71 .
4 Co 2c 20 Co 4j 8.71 .
4 Co 2c 21 Co 4j 3.86 .
4 Co 2c 22 Co 4j 3.86 .
4 Co 2c 23 Co 4i 10.71 .
4 Co 2c 24 Co 4i 10.71 .
4 Co 2c 25 Co 4i 2.74 .
4 Co 2c 26 Co 4i 2.74 .
4 Co 2c 27 Zr 4j 2.70 .
4 Co 2c 28 Zr 4j 2.70 .
4 Co 2c 29 Zr 4j 10.43 .
4 Co 2c 30 Zr 4j 10.43 .
5 Co 4i 6 Co 4i 10.73 .
5 Co 4i 7 Co 4i 12.50 .
5 Co 4i 8 Co 4i 2.50 .
5 Co 4i 9 Co 4i 3.13 .
5 Co 4i 10 Co 4i 10.85 .
5 Co 4i 11 Co 4i 9.42 .
5 Co 4i 12 Co 4i 2.42 .
5 Co 4i 13 Co 2a 6.99 .
5 Co 4i 14 Co 2a 5.69 .
5 Co 4i 15 Co 4j 2.49 .
5 Co 4i 16 Co 4j 12.50 .
5 Co 4i 17 Co 4j 11.06 .
5 Co 4i 18 Co 4j 2.68 .
5 Co 4i 19 Co 4j 9.41 .
5 Co 4i 20 Co 4j 2.42 .
5 Co 4i 21 Co 4j 4.12 .
5 Co 4i 22 Co 4j 11.17 .
5 Co 4i 23 Co 4i 3.38 .
5 Co 4i 24 Co 4i 7.35 .
5 Co 4i 25 Co 4i 9.17 .
5 Co 4i 26 Co 4i 5.35 .
5 Co 4i 27 Zr 4j 9.11 .
5 Co 4i 28 Zr 4j 5.41 .
5 Co 4i 29 Zr 4j 4.36 .
5 Co 4i 30 Zr 4j 7.77 .
6 Co 4i 7 Co 4i 2.50 .
6 Co 4i 8 Co 4i 12.50 .
6 Co 4i 9 Co 4i 10.85 .
6 Co 4i 10 Co 4i 3.13 .
6 Co 4i 11 Co 4i 2.42 .
6 Co 4i 12 Co 4i 9.42 .
6 Co 4i 13 Co 2a 6.99 .
6 Co 4i 14 Co 2a 5.69 .
6 Co 4i 15 Co 4j 12.50 .
6 Co 4i 16 Co 4j 2.49 .
6 Co 4i 17 Co 4j 2.68 .
6 Co 4i 18 Co 4j 11.06 .
6 Co 4i 19 Co 4j 2.42 .
6 Co 4i 20 Co 4j 9.41 .
6 Co 4i 21 Co 4j 11.17 .
6 Co 4i 22 Co 4j 4.12 .
6 Co 4i 23 Co 4i 7.35 .
6 Co 4i 24 Co 4i 3.38 .
6 Co 4i 25 Co 4i 5.35 .
6 Co 4i 26 Co 4i 9.17 .
6 Co 4i 27 Zr 4j 5.41 .
6 Co 4i 28 Zr 4j 9.11 .
6 Co 4i 29 Zr 4j 7.77 .
6 Co 4i 30 Zr 4j 4.36 .
7 Co 4i 8 Co 4i 10.73 .
7 Co 4i 9 Co 4i 9.42 .
7 Co 4i 10 Co 4i 2.42 .
7 Co 4i 11 Co 4i 3.13 .
7 Co 4i 12 Co 4i 10.85 .
7 Co 4i 13 Co 2a 5.69 .
7 Co 4i 14 Co 2a 6.99 .
7 Co 4i 15 Co 4j 11.06 .
7 Co 4i 16 Co 4j 2.68 .
7 Co 4i 17 Co 4j 2.49 .
7 Co 4i 18 Co 4j 12.50 .
7 Co 4i 19 Co 4j 4.12 .
7 Co 4i 20 Co 4j 11.17 .
7 Co 4i 21 Co 4j 9.41 .
7 Co 4i 22 Co 4j 2.42 .
7 Co 4i 23 Co 4i 9.17 .
7 Co 4i 24 Co 4i 5.35 .
7 Co 4i 25 Co 4i 3.38 .
7 Co 4i 26 Co 4i 7.35 .
7 Co 4i 27 Zr 4j 4.36 .
7 Co 4i 28 Zr 4j 7.77 .
7 Co 4i 29 Zr 4j 9.11 .
7 Co 4i 30 Zr 4j 5.41 .
8 Co 4i 9 Co 4i 2.42 .
8 Co 4i 10 Co 4i 9.42 .
8 Co 4i 11 Co 4i 10.85 .
8 Co 4i 12 Co 4i 3.13 .
8 Co 4i 13 Co 2a 5.69 .
8 Co 4i 14 Co 2a 6.99 .
8 Co 4i 15 Co 4j 2.68 .
8 Co 4i 16 Co 4j 11.06 .
8 Co 4i 17 Co 4j 12.50 .
8 Co 4i 18 Co 4j 2.49 .
8 Co 4i 19 Co 4j 11.17 .
8 Co 4i 20 Co 4j 4.12 .
8 Co 4i 21 Co 4j 2.42 .
8 Co 4i 22 Co 4j 9.41 .
8 Co 4i 23 Co 4i 5.35 .
8 Co 4i 24 Co 4i 9.17 .
8 Co 4i 25 Co 4i 7.35 .
8 Co 4i 26 Co 4i 3.38 .
8 Co 4i 27 Zr 4j 7.77 .
8 Co 4i 28 Zr 4j 4.36 .
8 Co 4i 29 Zr 4j 5.41 .
8 Co 4i 30 Zr 4j 9.11 .
9 Co 4i 10 Co 4i 7.72 .
9 Co 4i 11 Co 4i 12.50 .
9 Co 4i 12 Co 4i 5.00 .
9 Co 4i 13 Co 2a 3.86 .
9 Co 4i 14 Co 2a 8.70 .
9 Co 4i 15 Co 4j 2.42 .
9 Co 4i 16 Co 4j 9.42 .
9 Co 4i 17 Co 4j 11.17 .
9 Co 4i 18 Co 4j 4.12 .
9 Co 4i 19 Co 4j 12.49 .
9 Co 4i 20 Co 4j 5.01 .
9 Co 4i 21 Co 4j 2.68 .
9 Co 4i 22 Co 4j 8.17 .
9 Co 4i 23 Co 4i 6.51 .
9 Co 4i 24 Co 4i 10.47 .
9 Co 4i 25 Co 4i 6.14 .
9 Co 4i 26 Co 4i 2.67 .
9 Co 4i 27 Zr 4j 6.09 .
9 Co 4i 28 Zr 4j 2.71 .
9 Co 4i 29 Zr 4j 7.09 .
9 Co 4i 30 Zr 4j 10.75 .
10 Co 4i 11 Co 4i 5.00 .
10 Co 4i 12 Co 4i 12.50 .
10 Co 4i 13 Co 2a 3.86 .
10 Co 4i 14 Co 2a 8.70 .
10 Co 4i 15 Co 4j 9.42 .
10 Co 4i 16 Co 4j 2.42 .
10 Co 4i 17 Co 4j 4.12 .
10 Co 4i 18 Co 4j 11.17 .
10 Co 4i 19 Co 4j 5.01 .
10 Co 4i 20 Co 4j 12.49 .
10 Co 4i 21 Co 4j 8.17 .
10 Co 4i 22 Co 4j 2.68 .
10 Co 4i 23 Co 4i 10.47 .
10 Co 4i 24 Co 4i 6.51 .
10 Co 4i 25 Co 4i 2.67 .
10 Co 4i 26 Co 4i 6.14 .
10 Co 4i 27 Zr 4j 2.71 .
10 Co 4i 28 Zr 4j 6.09 .
10 Co 4i 29 Zr 4j 10.75 .
10 Co 4i 30 Zr 4j 7.09 .
11 Co 4i 12 Co 4i 7.72 .
11 Co 4i 13 Co 2a 8.70 .
11 Co 4i 14 Co 2a 3.86 .
11 Co 4i 15 Co 4j 11.17 .
11 Co 4i 16 Co 4j 4.12 .
11 Co 4i 17 Co 4j 2.42 .
11 Co 4i 18 Co 4j 9.42 .
11 Co 4i 19 Co 4j 2.68 .
11 Co 4i 20 Co 4j 8.17 .
11 Co 4i 21 Co 4j 12.49 .
11 Co 4i 22 Co 4j 5.01 .
11 Co 4i 23 Co 4i 6.14 .
11 Co 4i 24 Co 4i 2.67 .
11 Co 4i 25 Co 4i 6.51 .
11 Co 4i 26 Co 4i 10.47 .
11 Co 4i 27 Zr 4j 7.09 .
11 Co 4i 28 Zr 4j 10.75 .
11 Co 4i 29 Zr 4j 6.09 .
11 Co 4i 30 Zr 4j 2.71 .
12 Co 4i 13 Co 2a 8.70 .
12 Co 4i 14 Co 2a 3.86 .
12 Co 4i 15 Co 4j 4.12 .
12 Co 4i 16 Co 4j 11.17 .
12 Co 4i 17 Co 4j 9.42 .
12 Co 4i 18 Co 4j 2.42 .
12 Co 4i 19 Co 4j 8.17 .
12 Co 4i 20 Co 4j 2.68 .
12 Co 4i 21 Co 4j 5.01 .
12 Co 4i 22 Co 4j 12.49 .
12 Co 4i 23 Co 4i 2.67 .
12 Co 4i 24 Co 4i 6.14 .
12 Co 4i 25 Co 4i 10.47 .
12 Co 4i 26 Co 4i 6.51 .
12 Co 4i 27 Zr 4j 10.75 .
12 Co 4i 28 Zr 4j 7.09 .
12 Co 4i 29 Zr 4j 2.71 .
12 Co 4i 30 Zr 4j 6.09 .
13 Co 2a 14 Co 2a 12.50 .
13 Co 2a 15 Co 4j 5.69 .
13 Co 2a 16 Co 4j 5.69 .
13 Co 2a 17 Co 4j 7.48 .
13 Co 2a 18 Co 4j 7.48 .
13 Co 2a 19 Co 4j 8.71 .
13 Co 2a 20 Co 4j 8.71 .
13 Co 2a 21 Co 4j 4.69 .
13 Co 2a 22 Co 4j 4.69 .
13 Co 2a 23 Co 4i 10.37 .
13 Co 2a 24 Co 4i 10.37 .
13 Co 2a 25 Co 4i 2.74 .
13 Co 2a 26 Co 4i 2.74 .
13 Co 2a 27 Zr 4j 2.70 .
13 Co 2a 28 Zr 4j 2.70 .
13 Co 2a 29 Zr 4j 10.77 .
13 Co 2a 30 Zr 4j 10.77 .
14 Co 2a 15 Co 4j 7.48 .
14 Co 2a 16 Co 4j 7.48 .
14 Co 2a 17 Co 4j 5.69 .
14 Co 2a 18 Co 4j 5.69 .
14 Co 2a 19 Co 4j 4.69 .
14 Co 2a 20 Co 4j 4.69 .
14 Co 2a 21 Co 4j 8.71 .
14 Co 2a 22 Co 4j 8.71 .
14 Co 2a 23 Co 4i 2.74 .
14 Co 2a 24 Co 4i 2.74 .
14 Co 2a 25 Co 4i 10.37 .
14 Co 2a 26 Co 4i 10.37 .
14 Co 2a 27 Zr 4j 10.77 .
14 Co 2a 28 Zr 4j 10.77 .
14 Co 2a 29 Zr 4j 2.70 .
14 Co 2a 30 Zr 4j 2.70 .
15 Co 4j 16 Co 4j 10.74 .
15 Co 4j 17 Co 4j 12.50 .
15 Co 4j 18 Co 4j 2.49 .
15 Co 4j 19 Co 4j 10.84 .
15 Co 4j 20 Co 4j 3.13 .
15 Co 4j 21 Co 4j 2.43 .
15 Co 4j 22 Co 4j 9.42 .
15 Co 4j 23 Co 4i 5.35 .
15 Co 4j 24 Co 4i 9.16 .
15 Co 4j 25 Co 4i 7.82 .
15 Co 4j 26 Co 4i 4.32 .
15 Co 4j 27 Zr 4j 7.29 .
15 Co 4j 28 Zr 4j 3.45 .
15 Co 4j 29 Zr 4j 5.41 .
15 Co 4j 30 Zr 4j 9.11 .
16 Co 4j 17 Co 4j 2.49 .
16 Co 4j 18 Co 4j 12.50 .
16 Co 4j 19 Co 4j 3.13 .
16 Co 4j 20 Co 4j 10.84 .
16 Co 4j 21 Co 4j 9.42 .
16 Co 4j 22 Co 4j 2.43 .
16 Co 4j 23 Co 4i 9.16 .
16 Co 4j 24 Co 4i 5.35 .
16 Co 4j 25 Co 4i 4.32 .
16 Co 4j 26 Co 4i 7.82 .
16 Co 4j 27 Zr 4j 3.45 .
16 Co 4j 28 Zr 4j 7.29 .
16 Co 4j 29 Zr 4j 9.11 .
16 Co 4j 30 Zr 4j 5.41 .
17 Co 4j 18 Co 4j 10.74 .
17 Co 4j 19 Co 4j 2.43 .
17 Co 4j 20 Co 4j 9.42 .
17 Co 4j 21 Co 4j 10.84 .
17 Co 4j 22 Co 4j 3.13 .
17 Co 4j 23 Co 4i 7.82 .
17 Co 4j 24 Co 4i 4.32 .
17 Co 4j 25 Co 4i 5.35 .
17 Co 4j 26 Co 4i 9.16 .
17 Co 4j 27 Zr 4j 5.41 .
17 Co 4j 28 Zr 4j 9.11 .
17 Co 4j 29 Zr 4j 7.29 .
17 Co 4j 30 Zr 4j 3.45 .
18 Co 4j 19 Co 4j 9.42 .
18 Co 4j 20 Co 4j 2.43 .
18 Co 4j 21 Co 4j 3.13 .
18 Co 4j 22 Co 4j 10.84 .
18 Co 4j 23 Co 4i 4.32 .
18 Co 4j 24 Co 4i 7.82 .
18 Co 4j 25 Co 4i 9.16 .
18 Co 4j 26 Co 4i 5.35 .
18 Co 4j 27 Zr 4j 9.11 .
18 Co 4j 28 Zr 4j 5.41 .
18 Co 4j 29 Zr 4j 3.45 .
18 Co 4j 30 Zr 4j 7.29 .
19 Co 4j 20 Co 4j 7.71 .
19 Co 4j 21 Co 4j 12.50 .
19 Co 4j 22 Co 4j 5.01 .
19 Co 4j 23 Co 4i 6.14 .
19 Co 4j 24 Co 4i 2.66 .
19 Co 4j 25 Co 4i 7.05 .
19 Co 4j 26 Co 4i 10.82 .
19 Co 4j 27 Zr 4j 6.57 .
19 Co 4j 28 Zr 4j 10.42 .
19 Co 4j 29 Zr 4j 6.08 .
19 Co 4j 30 Zr 4j 2.71 .
20 Co 4j 21 Co 4j 5.01 .
20 Co 4j 22 Co 4j 12.50 .
20 Co 4j 23 Co 4i 2.66 .
20 Co 4j 24 Co 4i 6.14 .
20 Co 4j 25 Co 4i 10.82 .
20 Co 4j 26 Co 4i 7.05 .
20 Co 4j 27 Zr 4j 10.42 .
20 Co 4j 28 Zr 4j 6.57 .
20 Co 4j 29 Zr 4j 2.71 .
20 Co 4j 30 Zr 4j 6.08 .
21 Co 4j 22 Co 4j 7.71 .
21 Co 4j 23 Co 4i 7.05 .
21 Co 4j 24 Co 4i 10.82 .
21 Co 4j 25 Co 4i 6.14 .
21 Co 4j 26 Co 4i 2.66 .
21 Co 4j 27 Zr 4j 6.08 .
21 Co 4j 28 Zr 4j 2.71 .
21 Co 4j 29 Zr 4j 6.57 .
21 Co 4j 30 Zr 4j 10.42 .
22 Co 4j 23 Co 4i 10.82 .
22 Co 4j 24 Co 4i 7.05 .
22 Co 4j 25 Co 4i 2.66 .
22 Co 4j 26 Co 4i 6.14 .
22 Co 4j 27 Zr 4j 2.71 .
22 Co 4j 28 Zr 4j 6.08 .
22 Co 4j 29 Zr 4j 10.42 .
22 Co 4j 30 Zr 4j 6.57 .
23 Co 4i 24 Co 4i 3.96 .
23 Co 4i 25 Co 4i 12.50 .
23 Co 4i 26 Co 4i 8.60 .
23 Co 4i 27 Zr 4j 12.44 .
23 Co 4i 28 Zr 4j 8.66 .
23 Co 4i 29 Zr 4j 2.68 .
23 Co 4i 30 Zr 4j 4.73 .
24 Co 4i 25 Co 4i 8.60 .
24 Co 4i 26 Co 4i 12.50 .
24 Co 4i 27 Zr 4j 8.66 .
24 Co 4i 28 Zr 4j 12.44 .
24 Co 4i 29 Zr 4j 4.73 .
24 Co 4i 30 Zr 4j 2.68 .
25 Co 4i 26 Co 4i 3.96 .
25 Co 4i 27 Zr 4j 2.68 .
25 Co 4i 28 Zr 4j 4.73 .
25 Co 4i 29 Zr 4j 12.44 .
25 Co 4i 30 Zr 4j 8.66 .
26 Co 4i 27 Zr 4j 4.73 .
26 Co 4i 28 Zr 4j 2.68 .
26 Co 4i 29 Zr 4j 8.66 .
26 Co 4i 30 Zr 4j 12.44 .
27 Zr 4j 28 Zr 4j 3.85 .
27 Zr 4j 29 Zr 4j 12.50 .
27 Zr 4j 30 Zr 4j 8.72 .
28 Zr 4j 29 Zr 4j 8.72 .
28 Zr 4j 30 Zr 4j 12.50 .
29 Zr 4j 30 Zr 4j 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:

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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