Material:

Co7N

ID:

MMD-145

Explore database:

Compounds with the same formula: Co7N (9 entries found)
Compounds with the same elements: Co-N (183 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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Co7N

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.6462

b (Å)

24.7329

c (Å)

3.6871

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

332.499

Density (g/cm3)

8.521

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

69.0 meV/atom

Formation energy above hull

69.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co7N

9 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

41.06 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.44 T (= 1145.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.11 MJ/m3 (= 0.22 meV/cell)

Magnetic anisotropy constant, Kb-c

0.61 MJ/m3 (= 1.28 meV/cell)

Magnetic anisotropy constant, Kb-a

0.51 MJ/m3 (= 1.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.26

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.000000 0.959980 0.250000 0.03 . .
2 N 4c 0.000000 0.040020 0.750000 0.03 . .
3 N 4c 0.500000 0.459980 0.250000 0.03 . .
4 N 4c 0.500000 0.540020 0.750000 0.03 . .
5 Co 4c 0.000000 0.044160 0.250000 0.86 . .
6 Co 4c 0.000000 0.955840 0.750000 0.86 . .
7 Co 4c 0.500000 0.544160 0.250000 0.86 . .
8 Co 4c 0.500000 0.455840 0.750000 0.86 . .
9 Co 4c 0.000000 0.182990 0.250000 1.65 . .
10 Co 4c 0.000000 0.817010 0.750000 1.65 . .
11 Co 4c 0.500000 0.682990 0.250000 1.65 . .
12 Co 4c 0.500000 0.317010 0.750000 1.65 . .
13 Co 4c 0.000000 0.883420 0.250000 1.40 . .
14 Co 4c 0.000000 0.116580 0.750000 1.40 . .
15 Co 4c 0.500000 0.383420 0.250000 1.40 . .
16 Co 4c 0.500000 0.616580 0.750000 1.40 . .
17 Co 4c 0.000000 0.750240 0.250000 1.67 . .
18 Co 4c 0.000000 0.249760 0.750000 1.67 . .
19 Co 4c 0.500000 0.250240 0.250000 1.67 . .
20 Co 4c 0.500000 0.749760 0.750000 1.67 . .
21 Co 4c 0.000000 0.317100 0.250000 1.65 . .
22 Co 4c 0.000000 0.682900 0.750000 1.65 . .
23 Co 4c 0.500000 0.817100 0.250000 1.65 . .
24 Co 4c 0.500000 0.182900 0.750000 1.65 . .
25 Co 4c 0.000000 0.616880 0.250000 1.77 . .
26 Co 4c 0.000000 0.383120 0.750000 1.77 . .
27 Co 4c 0.500000 0.116880 0.250000 1.77 . .
28 Co 4c 0.500000 0.883120 0.750000 1.77 . .
29 Co 4c 0.000000 0.457790 0.250000 1.01 . .
30 Co 4c 0.000000 0.542210 0.750000 1.01 . .
31 Co 4c 0.500000 0.957790 0.250000 1.01 . .
32 Co 4c 0.500000 0.042210 0.750000 1.01 . .
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 N 4c 2 N 4c 2.71 .
1 N 4c 3 N 4c 12.50 .
1 N 4c 4 N 4c 10.71 .
1 N 4c 5 Co 4c 2.08 .
1 N 4c 6 Co 4c 1.85 .
1 N 4c 7 Co 4c 10.44 .
1 N 4c 8 Co 4c 12.54 .
1 N 4c 9 Co 4c 5.52 .
1 N 4c 10 Co 4c 3.99 .
1 N 4c 11 Co 4c 7.09 .
1 N 4c 12 Co 4c 9.20 .
1 N 4c 13 Co 4c 1.89 .
1 N 4c 14 Co 4c 4.29 .
1 N 4c 15 Co 4c 10.63 .
1 N 4c 16 Co 4c 8.88 .
1 N 4c 17 Co 4c 5.19 .
1 N 4c 18 Co 4c 7.40 .
1 N 4c 19 Co 4c 7.41 .
1 N 4c 20 Co 4c 5.81 .
1 N 4c 21 Co 4c 8.83 .
1 N 4c 22 Co 4c 7.10 .
1 N 4c 23 Co 4c 3.98 .
1 N 4c 24 Co 4c 6.09 .
1 N 4c 25 Co 4c 8.49 .
1 N 4c 26 Co 4c 10.63 .
1 N 4c 27 Co 4c 4.29 .
1 N 4c 28 Co 4c 3.21 .
1 N 4c 29 Co 4c 12.31 .
1 N 4c 30 Co 4c 10.50 .
1 N 4c 31 Co 4c 1.82 .
1 N 4c 32 Co 4c 3.30 .
2 N 4c 3 N 4c 10.71 .
2 N 4c 4 N 4c 12.50 .
2 N 4c 5 Co 4c 1.85 .
2 N 4c 6 Co 4c 2.08 .
2 N 4c 7 Co 4c 12.54 .
2 N 4c 8 Co 4c 10.44 .
2 N 4c 9 Co 4c 3.99 .
2 N 4c 10 Co 4c 5.52 .
2 N 4c 11 Co 4c 9.20 .
2 N 4c 12 Co 4c 7.09 .
2 N 4c 13 Co 4c 4.29 .
2 N 4c 14 Co 4c 1.89 .
2 N 4c 15 Co 4c 8.88 .
2 N 4c 16 Co 4c 10.63 .
2 N 4c 17 Co 4c 7.40 .
2 N 4c 18 Co 4c 5.19 .
2 N 4c 19 Co 4c 5.81 .
2 N 4c 20 Co 4c 7.41 .
2 N 4c 21 Co 4c 7.10 .
2 N 4c 22 Co 4c 8.83 .
2 N 4c 23 Co 4c 6.09 .
2 N 4c 24 Co 4c 3.98 .
2 N 4c 25 Co 4c 10.63 .
2 N 4c 26 Co 4c 8.49 .
2 N 4c 27 Co 4c 3.21 .
2 N 4c 28 Co 4c 4.29 .
2 N 4c 29 Co 4c 10.50 .
2 N 4c 30 Co 4c 12.31 .
2 N 4c 31 Co 4c 3.30 .
2 N 4c 32 Co 4c 1.82 .
3 N 4c 4 N 4c 2.71 .
3 N 4c 5 Co 4c 10.44 .
3 N 4c 6 Co 4c 12.54 .
3 N 4c 7 Co 4c 2.08 .
3 N 4c 8 Co 4c 1.85 .
3 N 4c 9 Co 4c 7.09 .
3 N 4c 10 Co 4c 9.20 .
3 N 4c 11 Co 4c 5.52 .
3 N 4c 12 Co 4c 3.99 .
3 N 4c 13 Co 4c 10.63 .
3 N 4c 14 Co 4c 8.88 .
3 N 4c 15 Co 4c 1.89 .
3 N 4c 16 Co 4c 4.29 .
3 N 4c 17 Co 4c 7.41 .
3 N 4c 18 Co 4c 5.81 .
3 N 4c 19 Co 4c 5.19 .
3 N 4c 20 Co 4c 7.40 .
3 N 4c 21 Co 4c 3.98 .
3 N 4c 22 Co 4c 6.09 .
3 N 4c 23 Co 4c 8.83 .
3 N 4c 24 Co 4c 7.10 .
3 N 4c 25 Co 4c 4.29 .
3 N 4c 26 Co 4c 3.21 .
3 N 4c 27 Co 4c 8.49 .
3 N 4c 28 Co 4c 10.63 .
3 N 4c 29 Co 4c 1.82 .
3 N 4c 30 Co 4c 3.30 .
3 N 4c 31 Co 4c 12.31 .
3 N 4c 32 Co 4c 10.50 .
4 N 4c 5 Co 4c 12.54 .
4 N 4c 6 Co 4c 10.44 .
4 N 4c 7 Co 4c 1.85 .
4 N 4c 8 Co 4c 2.08 .
4 N 4c 9 Co 4c 9.20 .
4 N 4c 10 Co 4c 7.09 .
4 N 4c 11 Co 4c 3.99 .
4 N 4c 12 Co 4c 5.52 .
4 N 4c 13 Co 4c 8.88 .
4 N 4c 14 Co 4c 10.63 .
4 N 4c 15 Co 4c 4.29 .
4 N 4c 16 Co 4c 1.89 .
4 N 4c 17 Co 4c 5.81 .
4 N 4c 18 Co 4c 7.41 .
4 N 4c 19 Co 4c 7.40 .
4 N 4c 20 Co 4c 5.19 .
4 N 4c 21 Co 4c 6.09 .
4 N 4c 22 Co 4c 3.98 .
4 N 4c 23 Co 4c 7.10 .
4 N 4c 24 Co 4c 8.83 .
4 N 4c 25 Co 4c 3.21 .
4 N 4c 26 Co 4c 4.29 .
4 N 4c 27 Co 4c 10.63 .
4 N 4c 28 Co 4c 8.49 .
4 N 4c 29 Co 4c 3.30 .
4 N 4c 30 Co 4c 1.82 .
4 N 4c 31 Co 4c 10.50 .
4 N 4c 32 Co 4c 12.31 .
5 Co 4c 6 Co 4c 2.86 .
5 Co 4c 7 Co 4c 12.50 .
5 Co 4c 8 Co 4c 10.51 .
5 Co 4c 9 Co 4c 3.43 .
5 Co 4c 10 Co 4c 5.91 .
5 Co 4c 11 Co 4c 9.12 .
5 Co 4c 12 Co 4c 7.23 .
5 Co 4c 13 Co 4c 3.98 .
5 Co 4c 14 Co 4c 2.57 .
5 Co 4c 15 Co 4c 8.59 .
5 Co 4c 16 Co 4c 10.89 .
5 Co 4c 17 Co 4c 7.27 .
5 Co 4c 18 Co 4c 5.41 .
5 Co 4c 19 Co 4c 5.41 .
5 Co 4c 20 Co 4c 7.73 .
5 Co 4c 21 Co 4c 6.75 .
5 Co 4c 22 Co 4c 9.12 .
5 Co 4c 23 Co 4c 5.90 .
5 Co 4c 24 Co 4c 4.30 .
5 Co 4c 25 Co 4c 10.57 .
5 Co 4c 26 Co 4c 8.58 .
5 Co 4c 27 Co 4c 2.56 .
5 Co 4c 28 Co 4c 4.75 .
5 Co 4c 29 Co 4c 10.23 .
5 Co 4c 30 Co 4c 12.46 .
5 Co 4c 31 Co 4c 2.81 .
5 Co 4c 32 Co 4c 2.59 .
6 Co 4c 7 Co 4c 10.51 .
6 Co 4c 8 Co 4c 12.50 .
6 Co 4c 9 Co 4c 5.91 .
6 Co 4c 10 Co 4c 3.43 .
6 Co 4c 11 Co 4c 7.23 .
6 Co 4c 12 Co 4c 9.12 .
6 Co 4c 13 Co 4c 2.57 .
6 Co 4c 14 Co 4c 3.98 .
6 Co 4c 15 Co 4c 10.89 .
6 Co 4c 16 Co 4c 8.59 .
6 Co 4c 17 Co 4c 5.41 .
6 Co 4c 18 Co 4c 7.27 .
6 Co 4c 19 Co 4c 7.73 .
6 Co 4c 20 Co 4c 5.41 .
6 Co 4c 21 Co 4c 9.12 .
6 Co 4c 22 Co 4c 6.75 .
6 Co 4c 23 Co 4c 4.30 .
6 Co 4c 24 Co 4c 5.90 .
6 Co 4c 25 Co 4c 8.58 .
6 Co 4c 26 Co 4c 10.57 .
6 Co 4c 27 Co 4c 4.75 .
6 Co 4c 28 Co 4c 2.56 .
6 Co 4c 29 Co 4c 12.46 .
6 Co 4c 30 Co 4c 10.23 .
6 Co 4c 31 Co 4c 2.59 .
6 Co 4c 32 Co 4c 2.81 .
7 Co 4c 8 Co 4c 2.86 .
7 Co 4c 9 Co 4c 9.12 .
7 Co 4c 10 Co 4c 7.23 .
7 Co 4c 11 Co 4c 3.43 .
7 Co 4c 12 Co 4c 5.91 .
7 Co 4c 13 Co 4c 8.59 .
7 Co 4c 14 Co 4c 10.89 .
7 Co 4c 15 Co 4c 3.98 .
7 Co 4c 16 Co 4c 2.57 .
7 Co 4c 17 Co 4c 5.41 .
7 Co 4c 18 Co 4c 7.73 .
7 Co 4c 19 Co 4c 7.27 .
7 Co 4c 20 Co 4c 5.41 .
7 Co 4c 21 Co 4c 5.90 .
7 Co 4c 22 Co 4c 4.30 .
7 Co 4c 23 Co 4c 6.75 .
7 Co 4c 24 Co 4c 9.12 .
7 Co 4c 25 Co 4c 2.56 .
7 Co 4c 26 Co 4c 4.75 .
7 Co 4c 27 Co 4c 10.57 .
7 Co 4c 28 Co 4c 8.58 .
7 Co 4c 29 Co 4c 2.81 .
7 Co 4c 30 Co 4c 2.59 .
7 Co 4c 31 Co 4c 10.23 .
7 Co 4c 32 Co 4c 12.46 .
8 Co 4c 9 Co 4c 7.23 .
8 Co 4c 10 Co 4c 9.12 .
8 Co 4c 11 Co 4c 5.91 .
8 Co 4c 12 Co 4c 3.43 .
8 Co 4c 13 Co 4c 10.89 .
8 Co 4c 14 Co 4c 8.59 .
8 Co 4c 15 Co 4c 2.57 .
8 Co 4c 16 Co 4c 3.98 .
8 Co 4c 17 Co 4c 7.73 .
8 Co 4c 18 Co 4c 5.41 .
8 Co 4c 19 Co 4c 5.41 .
8 Co 4c 20 Co 4c 7.27 .
8 Co 4c 21 Co 4c 4.30 .
8 Co 4c 22 Co 4c 5.90 .
8 Co 4c 23 Co 4c 9.12 .
8 Co 4c 24 Co 4c 6.75 .
8 Co 4c 25 Co 4c 4.75 .
8 Co 4c 26 Co 4c 2.56 .
8 Co 4c 27 Co 4c 8.58 .
8 Co 4c 28 Co 4c 10.57 .
8 Co 4c 29 Co 4c 2.59 .
8 Co 4c 30 Co 4c 2.81 .
8 Co 4c 31 Co 4c 12.46 .
8 Co 4c 32 Co 4c 10.23 .
9 Co 4c 10 Co 4c 9.24 .
9 Co 4c 11 Co 4c 12.50 .
9 Co 4c 12 Co 4c 4.21 .
9 Co 4c 13 Co 4c 7.41 .
9 Co 4c 14 Co 4c 2.47 .
9 Co 4c 15 Co 4c 5.28 .
9 Co 4c 16 Co 4c 11.03 .
9 Co 4c 17 Co 4c 10.70 .
9 Co 4c 18 Co 4c 2.48 .
9 Co 4c 19 Co 4c 2.47 .
9 Co 4c 20 Co 4c 11.02 .
9 Co 4c 21 Co 4c 3.32 .
9 Co 4c 22 Co 4c 12.50 .
9 Co 4c 23 Co 4c 9.23 .
9 Co 4c 24 Co 4c 2.59 .
9 Co 4c 25 Co 4c 10.73 .
9 Co 4c 26 Co 4c 5.28 .
9 Co 4c 27 Co 4c 2.45 .
9 Co 4c 28 Co 4c 7.86 .
9 Co 4c 29 Co 4c 6.80 .
9 Co 4c 30 Co 4c 9.07 .
9 Co 4c 31 Co 4c 5.86 .
9 Co 4c 32 Co 4c 4.34 .
10 Co 4c 11 Co 4c 4.21 .
10 Co 4c 12 Co 4c 12.50 .
10 Co 4c 13 Co 4c 2.47 .
10 Co 4c 14 Co 4c 7.41 .
10 Co 4c 15 Co 4c 11.03 .
10 Co 4c 16 Co 4c 5.28 .
10 Co 4c 17 Co 4c 2.48 .
10 Co 4c 18 Co 4c 10.70 .
10 Co 4c 19 Co 4c 11.02 .
10 Co 4c 20 Co 4c 2.47 .
10 Co 4c 21 Co 4c 12.50 .
10 Co 4c 22 Co 4c 3.32 .
10 Co 4c 23 Co 4c 2.59 .
10 Co 4c 24 Co 4c 9.23 .
10 Co 4c 25 Co 4c 5.28 .
10 Co 4c 26 Co 4c 10.73 .
10 Co 4c 27 Co 4c 7.86 .
10 Co 4c 28 Co 4c 2.45 .
10 Co 4c 29 Co 4c 9.07 .
10 Co 4c 30 Co 4c 6.80 .
10 Co 4c 31 Co 4c 4.34 .
10 Co 4c 32 Co 4c 5.86 .
11 Co 4c 12 Co 4c 9.24 .
11 Co 4c 13 Co 4c 5.28 .
11 Co 4c 14 Co 4c 11.03 .
11 Co 4c 15 Co 4c 7.41 .
11 Co 4c 16 Co 4c 2.47 .
11 Co 4c 17 Co 4c 2.47 .
11 Co 4c 18 Co 4c 11.02 .
11 Co 4c 19 Co 4c 10.70 .
11 Co 4c 20 Co 4c 2.48 .
11 Co 4c 21 Co 4c 9.23 .
11 Co 4c 22 Co 4c 2.59 .
11 Co 4c 23 Co 4c 3.32 .
11 Co 4c 24 Co 4c 12.50 .
11 Co 4c 25 Co 4c 2.45 .
11 Co 4c 26 Co 4c 7.86 .
11 Co 4c 27 Co 4c 10.73 .
11 Co 4c 28 Co 4c 5.28 .
11 Co 4c 29 Co 4c 5.86 .
11 Co 4c 30 Co 4c 4.34 .
11 Co 4c 31 Co 4c 6.80 .
11 Co 4c 32 Co 4c 9.07 .
12 Co 4c 13 Co 4c 11.03 .
12 Co 4c 14 Co 4c 5.28 .
12 Co 4c 15 Co 4c 2.47 .
12 Co 4c 16 Co 4c 7.41 .
12 Co 4c 17 Co 4c 11.02 .
12 Co 4c 18 Co 4c 2.47 .
12 Co 4c 19 Co 4c 2.48 .
12 Co 4c 20 Co 4c 10.70 .
12 Co 4c 21 Co 4c 2.59 .
12 Co 4c 22 Co 4c 9.23 .
12 Co 4c 23 Co 4c 12.50 .
12 Co 4c 24 Co 4c 3.32 .
12 Co 4c 25 Co 4c 7.86 .
12 Co 4c 26 Co 4c 2.45 .
12 Co 4c 27 Co 4c 5.28 .
12 Co 4c 28 Co 4c 10.73 .
12 Co 4c 29 Co 4c 4.34 .
12 Co 4c 30 Co 4c 5.86 .
12 Co 4c 31 Co 4c 9.07 .
12 Co 4c 32 Co 4c 6.80 .
13 Co 4c 14 Co 4c 6.05 .
13 Co 4c 15 Co 4c 12.50 .
13 Co 4c 16 Co 4c 7.09 .
13 Co 4c 17 Co 4c 3.29 .
13 Co 4c 18 Co 4c 9.25 .
13 Co 4c 19 Co 4c 9.25 .
13 Co 4c 20 Co 4c 4.20 .
13 Co 4c 21 Co 4c 10.73 .
13 Co 4c 22 Co 4c 5.29 .
13 Co 4c 23 Co 4c 2.45 .
13 Co 4c 24 Co 4c 7.85 .
13 Co 4c 25 Co 4c 6.59 .
13 Co 4c 26 Co 4c 12.50 .
13 Co 4c 27 Co 4c 6.06 .
13 Co 4c 28 Co 4c 2.59 .
13 Co 4c 29 Co 4c 10.53 .
13 Co 4c 30 Co 4c 8.64 .
13 Co 4c 31 Co 4c 2.59 .
13 Co 4c 32 Co 4c 4.71 .
14 Co 4c 15 Co 4c 7.09 .
14 Co 4c 16 Co 4c 12.50 .
14 Co 4c 17 Co 4c 9.25 .
14 Co 4c 18 Co 4c 3.29 .
14 Co 4c 19 Co 4c 4.20 .
14 Co 4c 20 Co 4c 9.25 .
14 Co 4c 21 Co 4c 5.29 .
14 Co 4c 22 Co 4c 10.73 .
14 Co 4c 23 Co 4c 7.85 .
14 Co 4c 24 Co 4c 2.45 .
14 Co 4c 25 Co 4c 12.50 .
14 Co 4c 26 Co 4c 6.59 .
14 Co 4c 27 Co 4c 2.59 .
14 Co 4c 28 Co 4c 6.06 .
14 Co 4c 29 Co 4c 8.64 .
14 Co 4c 30 Co 4c 10.53 .
14 Co 4c 31 Co 4c 4.71 .
14 Co 4c 32 Co 4c 2.59 .
15 Co 4c 16 Co 4c 6.05 .
15 Co 4c 17 Co 4c 9.25 .
15 Co 4c 18 Co 4c 4.20 .
15 Co 4c 19 Co 4c 3.29 .
15 Co 4c 20 Co 4c 9.25 .
15 Co 4c 21 Co 4c 2.45 .
15 Co 4c 22 Co 4c 7.85 .
15 Co 4c 23 Co 4c 10.73 .
15 Co 4c 24 Co 4c 5.29 .
15 Co 4c 25 Co 4c 6.06 .
15 Co 4c 26 Co 4c 2.59 .
15 Co 4c 27 Co 4c 6.59 .
15 Co 4c 28 Co 4c 12.50 .
15 Co 4c 29 Co 4c 2.59 .
15 Co 4c 30 Co 4c 4.71 .
15 Co 4c 31 Co 4c 10.53 .
15 Co 4c 32 Co 4c 8.64 .
16 Co 4c 17 Co 4c 4.20 .
16 Co 4c 18 Co 4c 9.25 .
16 Co 4c 19 Co 4c 9.25 .
16 Co 4c 20 Co 4c 3.29 .
16 Co 4c 21 Co 4c 7.85 .
16 Co 4c 22 Co 4c 2.45 .
16 Co 4c 23 Co 4c 5.29 .
16 Co 4c 24 Co 4c 10.73 .
16 Co 4c 25 Co 4c 2.59 .
16 Co 4c 26 Co 4c 6.06 .
16 Co 4c 27 Co 4c 12.50 .
16 Co 4c 28 Co 4c 6.59 .
16 Co 4c 29 Co 4c 4.71 .
16 Co 4c 30 Co 4c 2.59 .
16 Co 4c 31 Co 4c 8.64 .
16 Co 4c 32 Co 4c 10.53 .
17 Co 4c 18 Co 4c 12.49 .
17 Co 4c 19 Co 4c 12.50 .
17 Co 4c 20 Co 4c 2.59 .
17 Co 4c 21 Co 4c 10.71 .
17 Co 4c 22 Co 4c 2.48 .
17 Co 4c 23 Co 4c 2.46 .
17 Co 4c 24 Co 4c 11.01 .
17 Co 4c 25 Co 4c 3.30 .
17 Co 4c 26 Co 4c 9.27 .
17 Co 4c 27 Co 4c 9.25 .
17 Co 4c 28 Co 4c 4.19 .
17 Co 4c 29 Co 4c 7.23 .
17 Co 4c 30 Co 4c 5.47 .
17 Co 4c 31 Co 4c 5.45 .
17 Co 4c 32 Co 4c 7.67 .
18 Co 4c 19 Co 4c 2.59 .
18 Co 4c 20 Co 4c 12.50 .
18 Co 4c 21 Co 4c 2.48 .
18 Co 4c 22 Co 4c 10.71 .
18 Co 4c 23 Co 4c 11.01 .
18 Co 4c 24 Co 4c 2.46 .
18 Co 4c 25 Co 4c 9.27 .
18 Co 4c 26 Co 4c 3.30 .
18 Co 4c 27 Co 4c 4.19 .
18 Co 4c 28 Co 4c 9.25 .
18 Co 4c 29 Co 4c 5.47 .
18 Co 4c 30 Co 4c 7.23 .
18 Co 4c 31 Co 4c 7.67 .
18 Co 4c 32 Co 4c 5.45 .
19 Co 4c 20 Co 4c 12.49 .
19 Co 4c 21 Co 4c 2.46 .
19 Co 4c 22 Co 4c 11.01 .
19 Co 4c 23 Co 4c 10.71 .
19 Co 4c 24 Co 4c 2.48 .
19 Co 4c 25 Co 4c 9.25 .
19 Co 4c 26 Co 4c 4.19 .
19 Co 4c 27 Co 4c 3.30 .
19 Co 4c 28 Co 4c 9.27 .
19 Co 4c 29 Co 4c 5.45 .
19 Co 4c 30 Co 4c 7.67 .
19 Co 4c 31 Co 4c 7.23 .
19 Co 4c 32 Co 4c 5.47 .
20 Co 4c 21 Co 4c 11.01 .
20 Co 4c 22 Co 4c 2.46 .
20 Co 4c 23 Co 4c 2.48 .
20 Co 4c 24 Co 4c 10.71 .
20 Co 4c 25 Co 4c 4.19 .
20 Co 4c 26 Co 4c 9.25 .
20 Co 4c 27 Co 4c 9.27 .
20 Co 4c 28 Co 4c 3.30 .
20 Co 4c 29 Co 4c 7.67 .
20 Co 4c 30 Co 4c 5.45 .
20 Co 4c 31 Co 4c 5.47 .
20 Co 4c 32 Co 4c 7.23 .
21 Co 4c 22 Co 4c 9.23 .
21 Co 4c 23 Co 4c 12.50 .
21 Co 4c 24 Co 4c 4.21 .
21 Co 4c 25 Co 4c 7.41 .
21 Co 4c 26 Co 4c 2.46 .
21 Co 4c 27 Co 4c 5.28 .
21 Co 4c 28 Co 4c 11.04 .
21 Co 4c 29 Co 4c 3.48 .
21 Co 4c 30 Co 4c 5.86 .
21 Co 4c 31 Co 4c 9.07 .
21 Co 4c 32 Co 4c 7.28 .
22 Co 4c 23 Co 4c 4.21 .
22 Co 4c 24 Co 4c 12.50 .
22 Co 4c 25 Co 4c 2.46 .
22 Co 4c 26 Co 4c 7.41 .
22 Co 4c 27 Co 4c 11.04 .
22 Co 4c 28 Co 4c 5.28 .
22 Co 4c 29 Co 4c 5.86 .
22 Co 4c 30 Co 4c 3.48 .
22 Co 4c 31 Co 4c 7.28 .
22 Co 4c 32 Co 4c 9.07 .
23 Co 4c 24 Co 4c 9.23 .
23 Co 4c 25 Co 4c 5.28 .
23 Co 4c 26 Co 4c 11.04 .
23 Co 4c 27 Co 4c 7.41 .
23 Co 4c 28 Co 4c 2.46 .
23 Co 4c 29 Co 4c 9.07 .
23 Co 4c 30 Co 4c 7.28 .
23 Co 4c 31 Co 4c 3.48 .
23 Co 4c 32 Co 4c 5.86 .
24 Co 4c 25 Co 4c 11.04 .
24 Co 4c 26 Co 4c 5.28 .
24 Co 4c 27 Co 4c 2.46 .
24 Co 4c 28 Co 4c 7.41 .
24 Co 4c 29 Co 4c 7.28 .
24 Co 4c 30 Co 4c 9.07 .
24 Co 4c 31 Co 4c 5.86 .
24 Co 4c 32 Co 4c 3.48 .
25 Co 4c 26 Co 4c 6.07 .
25 Co 4c 27 Co 4c 12.50 .
25 Co 4c 28 Co 4c 7.08 .
25 Co 4c 29 Co 4c 3.93 .
25 Co 4c 30 Co 4c 2.61 .
25 Co 4c 31 Co 4c 8.63 .
25 Co 4c 32 Co 4c 10.83 .
26 Co 4c 27 Co 4c 7.08 .
26 Co 4c 28 Co 4c 12.50 .
26 Co 4c 29 Co 4c 2.61 .
26 Co 4c 30 Co 4c 3.93 .
26 Co 4c 31 Co 4c 10.83 .
26 Co 4c 32 Co 4c 8.63 .
27 Co 4c 28 Co 4c 6.07 .
27 Co 4c 29 Co 4c 8.63 .
27 Co 4c 30 Co 4c 10.83 .
27 Co 4c 31 Co 4c 3.93 .
27 Co 4c 32 Co 4c 2.61 .
28 Co 4c 29 Co 4c 10.83 .
28 Co 4c 30 Co 4c 8.63 .
28 Co 4c 31 Co 4c 2.61 .
28 Co 4c 32 Co 4c 3.93 .
29 Co 4c 30 Co 4c 2.79 .
29 Co 4c 31 Co 4c 12.50 .
29 Co 4c 32 Co 4c 10.60 .
30 Co 4c 31 Co 4c 10.60 .
30 Co 4c 32 Co 4c 12.50 .
31 Co 4c 32 Co 4c 2.79 .
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) = (18, 2, 18) 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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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