Material:

Co7N

ID:

MMD-144

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)

3.6782

b (Å)

24.7624

c (Å)

3.6813

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

335.300

Density (g/cm3)

8.450

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

57.9 meV/atom

Formation energy above hull

57.9 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

43.53 μB/cell

Averaged magnetic moment

1.36 μB/atom

Magnetic polarization, Js = μ0Ms

1.51 T (= 1201.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.02 MJ/m3 (= 0.03 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.38 MJ/m3 (= -0.79 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.39 MJ/m3 (= -0.82 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.10

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 0.825320 0.250000 0.07 . .
2 N 4c 0.000000 0.174680 0.750000 0.07 . .
3 N 4c 0.500000 0.325320 0.250000 0.07 . .
4 N 4c 0.500000 0.674680 0.750000 0.07 . .
5 Co 4c 0.000000 0.175540 0.250000 1.23 . .
6 Co 4c 0.000000 0.824460 0.750000 1.23 . .
7 Co 4c 0.500000 0.675540 0.250000 1.23 . .
8 Co 4c 0.500000 0.324460 0.750000 1.23 . .
9 Co 4c 0.000000 0.901060 0.250000 1.40 . .
10 Co 4c 0.000000 0.098940 0.750000 1.40 . .
11 Co 4c 0.500000 0.401060 0.250000 1.40 . .
12 Co 4c 0.500000 0.598940 0.750000 1.40 . .
13 Co 4c 0.000000 0.324500 0.250000 1.22 . .
14 Co 4c 0.000000 0.675500 0.750000 1.22 . .
15 Co 4c 0.500000 0.824500 0.250000 1.22 . .
16 Co 4c 0.500000 0.175500 0.750000 1.22 . .
17 Co 4c 0.000000 0.749240 0.250000 1.61 . .
18 Co 4c 0.000000 0.250760 0.750000 1.61 . .
19 Co 4c 0.500000 0.249240 0.250000 1.61 . .
20 Co 4c 0.500000 0.750760 0.750000 1.61 . .
21 Co 4c 0.000000 0.466050 0.250000 1.67 . .
22 Co 4c 0.000000 0.533950 0.750000 1.67 . .
23 Co 4c 0.500000 0.966050 0.250000 1.67 . .
24 Co 4c 0.500000 0.033950 0.750000 1.67 . .
25 Co 4c 0.000000 0.033780 0.250000 1.67 . .
26 Co 4c 0.000000 0.966220 0.750000 1.67 . .
27 Co 4c 0.500000 0.533780 0.250000 1.67 . .
28 Co 4c 0.500000 0.466220 0.750000 1.67 . .
29 Co 4c 0.000000 0.598640 0.250000 1.76 . .
30 Co 4c 0.000000 0.401360 0.750000 1.76 . .
31 Co 4c 0.500000 0.098640 0.250000 1.76 . .
32 Co 4c 0.500000 0.901360 0.750000 1.76 . .
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 8.84 .
1 N 4c 3 N 4c 12.52 .
1 N 4c 4 N 4c 4.55 .
1 N 4c 5 Co 4c 8.67 .
1 N 4c 6 Co 4c 1.84 .
1 N 4c 7 Co 4c 4.14 .
1 N 4c 8 Co 4c 12.63 .
1 N 4c 9 Co 4c 1.88 .
1 N 4c 10 Co 4c 7.02 .
1 N 4c 11 Co 4c 10.67 .
1 N 4c 12 Co 4c 6.18 .
1 N 4c 13 Co 4c 12.36 .
1 N 4c 14 Co 4c 4.14 .
1 N 4c 15 Co 4c 1.84 .
1 N 4c 16 Co 4c 9.05 .
1 N 4c 17 Co 4c 1.88 .
1 N 4c 18 Co 4c 10.69 .
1 N 4c 19 Co 4c 10.66 .
1 N 4c 20 Co 4c 3.19 .
1 N 4c 21 Co 4c 8.90 .
1 N 4c 22 Co 4c 7.45 .
1 N 4c 23 Co 4c 3.94 .
1 N 4c 24 Co 4c 5.78 .
1 N 4c 25 Co 4c 5.16 .
1 N 4c 26 Co 4c 3.94 .
1 N 4c 27 Co 4c 7.45 .
1 N 4c 28 Co 4c 9.27 .
1 N 4c 29 Co 4c 5.61 .
1 N 4c 30 Co 4c 10.66 .
1 N 4c 31 Co 4c 7.01 .
1 N 4c 32 Co 4c 3.21 .
2 N 4c 3 N 4c 4.55 .
2 N 4c 4 N 4c 12.52 .
2 N 4c 5 Co 4c 1.84 .
2 N 4c 6 Co 4c 8.67 .
2 N 4c 7 Co 4c 12.63 .
2 N 4c 8 Co 4c 4.14 .
2 N 4c 9 Co 4c 7.02 .
2 N 4c 10 Co 4c 1.88 .
2 N 4c 11 Co 4c 6.18 .
2 N 4c 12 Co 4c 10.67 .
2 N 4c 13 Co 4c 4.14 .
2 N 4c 14 Co 4c 12.36 .
2 N 4c 15 Co 4c 9.05 .
2 N 4c 16 Co 4c 1.84 .
2 N 4c 17 Co 4c 10.69 .
2 N 4c 18 Co 4c 1.88 .
2 N 4c 19 Co 4c 3.19 .
2 N 4c 20 Co 4c 10.66 .
2 N 4c 21 Co 4c 7.45 .
2 N 4c 22 Co 4c 8.90 .
2 N 4c 23 Co 4c 5.78 .
2 N 4c 24 Co 4c 3.94 .
2 N 4c 25 Co 4c 3.94 .
2 N 4c 26 Co 4c 5.16 .
2 N 4c 27 Co 4c 9.27 .
2 N 4c 28 Co 4c 7.45 .
2 N 4c 29 Co 4c 10.66 .
2 N 4c 30 Co 4c 5.61 .
2 N 4c 31 Co 4c 3.21 .
2 N 4c 32 Co 4c 7.01 .
3 N 4c 4 N 4c 8.84 .
3 N 4c 5 Co 4c 4.14 .
3 N 4c 6 Co 4c 12.63 .
3 N 4c 7 Co 4c 8.67 .
3 N 4c 8 Co 4c 1.84 .
3 N 4c 9 Co 4c 10.67 .
3 N 4c 10 Co 4c 6.18 .
3 N 4c 11 Co 4c 1.88 .
3 N 4c 12 Co 4c 7.02 .
3 N 4c 13 Co 4c 1.84 .
3 N 4c 14 Co 4c 9.05 .
3 N 4c 15 Co 4c 12.36 .
3 N 4c 16 Co 4c 4.14 .
3 N 4c 17 Co 4c 10.66 .
3 N 4c 18 Co 4c 3.19 .
3 N 4c 19 Co 4c 1.88 .
3 N 4c 20 Co 4c 10.69 .
3 N 4c 21 Co 4c 3.94 .
3 N 4c 22 Co 4c 5.78 .
3 N 4c 23 Co 4c 8.90 .
3 N 4c 24 Co 4c 7.45 .
3 N 4c 25 Co 4c 7.45 .
3 N 4c 26 Co 4c 9.27 .
3 N 4c 27 Co 4c 5.16 .
3 N 4c 28 Co 4c 3.94 .
3 N 4c 29 Co 4c 7.01 .
3 N 4c 30 Co 4c 3.21 .
3 N 4c 31 Co 4c 5.61 .
3 N 4c 32 Co 4c 10.66 .
4 N 4c 5 Co 4c 12.63 .
4 N 4c 6 Co 4c 4.14 .
4 N 4c 7 Co 4c 1.84 .
4 N 4c 8 Co 4c 8.67 .
4 N 4c 9 Co 4c 6.18 .
4 N 4c 10 Co 4c 10.67 .
4 N 4c 11 Co 4c 7.02 .
4 N 4c 12 Co 4c 1.88 .
4 N 4c 13 Co 4c 9.05 .
4 N 4c 14 Co 4c 1.84 .
4 N 4c 15 Co 4c 4.14 .
4 N 4c 16 Co 4c 12.36 .
4 N 4c 17 Co 4c 3.19 .
4 N 4c 18 Co 4c 10.66 .
4 N 4c 19 Co 4c 10.69 .
4 N 4c 20 Co 4c 1.88 .
4 N 4c 21 Co 4c 5.78 .
4 N 4c 22 Co 4c 3.94 .
4 N 4c 23 Co 4c 7.45 .
4 N 4c 24 Co 4c 8.90 .
4 N 4c 25 Co 4c 9.27 .
4 N 4c 26 Co 4c 7.45 .
4 N 4c 27 Co 4c 3.94 .
4 N 4c 28 Co 4c 5.16 .
4 N 4c 29 Co 4c 3.21 .
4 N 4c 30 Co 4c 7.01 .
4 N 4c 31 Co 4c 10.66 .
4 N 4c 32 Co 4c 5.61 .
5 Co 4c 6 Co 4c 8.89 .
5 Co 4c 7 Co 4c 12.52 .
5 Co 4c 8 Co 4c 4.51 .
5 Co 4c 9 Co 4c 6.80 .
5 Co 4c 10 Co 4c 2.64 .
5 Co 4c 11 Co 4c 5.88 .
5 Co 4c 12 Co 4c 10.80 .
5 Co 4c 13 Co 4c 3.69 .
5 Co 4c 14 Co 4c 12.52 .
5 Co 4c 15 Co 4c 8.89 .
5 Co 4c 16 Co 4c 2.60 .
5 Co 4c 17 Co 4c 10.56 .
5 Co 4c 18 Co 4c 2.62 .
5 Co 4c 19 Co 4c 2.59 .
5 Co 4c 20 Co 4c 10.84 .
5 Co 4c 21 Co 4c 7.19 .
5 Co 4c 22 Co 4c 9.06 .
5 Co 4c 23 Co 4c 5.50 .
5 Co 4c 24 Co 4c 4.37 .
5 Co 4c 25 Co 4c 3.51 .
5 Co 4c 26 Co 4c 5.50 .
5 Co 4c 27 Co 4c 9.06 .
5 Co 4c 28 Co 4c 7.65 .
5 Co 4c 29 Co 4c 10.48 .
5 Co 4c 30 Co 4c 5.89 .
5 Co 4c 31 Co 4c 2.65 .
5 Co 4c 32 Co 4c 7.27 .
6 Co 4c 7 Co 4c 4.51 .
6 Co 4c 8 Co 4c 12.52 .
6 Co 4c 9 Co 4c 2.64 .
6 Co 4c 10 Co 4c 6.80 .
6 Co 4c 11 Co 4c 10.80 .
6 Co 4c 12 Co 4c 5.88 .
6 Co 4c 13 Co 4c 12.52 .
6 Co 4c 14 Co 4c 3.69 .
6 Co 4c 15 Co 4c 2.60 .
6 Co 4c 16 Co 4c 8.89 .
6 Co 4c 17 Co 4c 2.62 .
6 Co 4c 18 Co 4c 10.56 .
6 Co 4c 19 Co 4c 10.84 .
6 Co 4c 20 Co 4c 2.59 .
6 Co 4c 21 Co 4c 9.06 .
6 Co 4c 22 Co 4c 7.19 .
6 Co 4c 23 Co 4c 4.37 .
6 Co 4c 24 Co 4c 5.50 .
6 Co 4c 25 Co 4c 5.50 .
6 Co 4c 26 Co 4c 3.51 .
6 Co 4c 27 Co 4c 7.65 .
6 Co 4c 28 Co 4c 9.06 .
6 Co 4c 29 Co 4c 5.89 .
6 Co 4c 30 Co 4c 10.48 .
6 Co 4c 31 Co 4c 7.27 .
6 Co 4c 32 Co 4c 2.65 .
7 Co 4c 8 Co 4c 8.89 .
7 Co 4c 9 Co 4c 5.88 .
7 Co 4c 10 Co 4c 10.80 .
7 Co 4c 11 Co 4c 6.80 .
7 Co 4c 12 Co 4c 2.64 .
7 Co 4c 13 Co 4c 8.89 .
7 Co 4c 14 Co 4c 2.60 .
7 Co 4c 15 Co 4c 3.69 .
7 Co 4c 16 Co 4c 12.52 .
7 Co 4c 17 Co 4c 2.59 .
7 Co 4c 18 Co 4c 10.84 .
7 Co 4c 19 Co 4c 10.56 .
7 Co 4c 20 Co 4c 2.62 .
7 Co 4c 21 Co 4c 5.50 .
7 Co 4c 22 Co 4c 4.37 .
7 Co 4c 23 Co 4c 7.19 .
7 Co 4c 24 Co 4c 9.06 .
7 Co 4c 25 Co 4c 9.06 .
7 Co 4c 26 Co 4c 7.65 .
7 Co 4c 27 Co 4c 3.51 .
7 Co 4c 28 Co 4c 5.50 .
7 Co 4c 29 Co 4c 2.65 .
7 Co 4c 30 Co 4c 7.27 .
7 Co 4c 31 Co 4c 10.48 .
7 Co 4c 32 Co 4c 5.89 .
8 Co 4c 9 Co 4c 10.80 .
8 Co 4c 10 Co 4c 5.88 .
8 Co 4c 11 Co 4c 2.64 .
8 Co 4c 12 Co 4c 6.80 .
8 Co 4c 13 Co 4c 2.60 .
8 Co 4c 14 Co 4c 8.89 .
8 Co 4c 15 Co 4c 12.52 .
8 Co 4c 16 Co 4c 3.69 .
8 Co 4c 17 Co 4c 10.84 .
8 Co 4c 18 Co 4c 2.59 .
8 Co 4c 19 Co 4c 2.62 .
8 Co 4c 20 Co 4c 10.56 .
8 Co 4c 21 Co 4c 4.37 .
8 Co 4c 22 Co 4c 5.50 .
8 Co 4c 23 Co 4c 9.06 .
8 Co 4c 24 Co 4c 7.19 .
8 Co 4c 25 Co 4c 7.65 .
8 Co 4c 26 Co 4c 9.06 .
8 Co 4c 27 Co 4c 5.50 .
8 Co 4c 28 Co 4c 3.51 .
8 Co 4c 29 Co 4c 7.27 .
8 Co 4c 30 Co 4c 2.65 .
8 Co 4c 31 Co 4c 5.89 .
8 Co 4c 32 Co 4c 10.48 .
9 Co 4c 10 Co 4c 5.23 .
9 Co 4c 11 Co 4c 12.52 .
9 Co 4c 12 Co 4c 7.92 .
9 Co 4c 13 Co 4c 10.49 .
9 Co 4c 14 Co 4c 5.88 .
9 Co 4c 15 Co 4c 2.64 .
9 Co 4c 16 Co 4c 7.28 .
9 Co 4c 17 Co 4c 3.76 .
9 Co 4c 18 Co 4c 8.85 .
9 Co 4c 19 Co 4c 8.82 .
9 Co 4c 20 Co 4c 4.54 .
9 Co 4c 21 Co 4c 10.77 .
9 Co 4c 22 Co 4c 9.28 .
9 Co 4c 23 Co 4c 2.44 .
9 Co 4c 24 Co 4c 4.20 .
9 Co 4c 25 Co 4c 3.29 .
9 Co 4c 26 Co 4c 2.45 .
9 Co 4c 27 Co 4c 9.28 .
9 Co 4c 28 Co 4c 11.08 .
9 Co 4c 29 Co 4c 7.49 .
9 Co 4c 30 Co 4c 12.51 .
9 Co 4c 31 Co 4c 5.23 .
9 Co 4c 32 Co 4c 2.60 .
10 Co 4c 11 Co 4c 7.92 .
10 Co 4c 12 Co 4c 12.52 .
10 Co 4c 13 Co 4c 5.88 .
10 Co 4c 14 Co 4c 10.49 .
10 Co 4c 15 Co 4c 7.28 .
10 Co 4c 16 Co 4c 2.64 .
10 Co 4c 17 Co 4c 8.85 .
10 Co 4c 18 Co 4c 3.76 .
10 Co 4c 19 Co 4c 4.54 .
10 Co 4c 20 Co 4c 8.82 .
10 Co 4c 21 Co 4c 9.28 .
10 Co 4c 22 Co 4c 10.77 .
10 Co 4c 23 Co 4c 4.20 .
10 Co 4c 24 Co 4c 2.44 .
10 Co 4c 25 Co 4c 2.45 .
10 Co 4c 26 Co 4c 3.29 .
10 Co 4c 27 Co 4c 11.08 .
10 Co 4c 28 Co 4c 9.28 .
10 Co 4c 29 Co 4c 12.51 .
10 Co 4c 30 Co 4c 7.49 .
10 Co 4c 31 Co 4c 2.60 .
10 Co 4c 32 Co 4c 5.23 .
11 Co 4c 12 Co 4c 5.23 .
11 Co 4c 13 Co 4c 2.64 .
11 Co 4c 14 Co 4c 7.28 .
11 Co 4c 15 Co 4c 10.49 .
11 Co 4c 16 Co 4c 5.88 .
11 Co 4c 17 Co 4c 8.82 .
11 Co 4c 18 Co 4c 4.54 .
11 Co 4c 19 Co 4c 3.76 .
11 Co 4c 20 Co 4c 8.85 .
11 Co 4c 21 Co 4c 2.44 .
11 Co 4c 22 Co 4c 4.20 .
11 Co 4c 23 Co 4c 10.77 .
11 Co 4c 24 Co 4c 9.28 .
11 Co 4c 25 Co 4c 9.28 .
11 Co 4c 26 Co 4c 11.08 .
11 Co 4c 27 Co 4c 3.29 .
11 Co 4c 28 Co 4c 2.45 .
11 Co 4c 29 Co 4c 5.23 .
11 Co 4c 30 Co 4c 2.60 .
11 Co 4c 31 Co 4c 7.49 .
11 Co 4c 32 Co 4c 12.51 .
12 Co 4c 13 Co 4c 7.28 .
12 Co 4c 14 Co 4c 2.64 .
12 Co 4c 15 Co 4c 5.88 .
12 Co 4c 16 Co 4c 10.49 .
12 Co 4c 17 Co 4c 4.54 .
12 Co 4c 18 Co 4c 8.82 .
12 Co 4c 19 Co 4c 8.85 .
12 Co 4c 20 Co 4c 3.76 .
12 Co 4c 21 Co 4c 4.20 .
12 Co 4c 22 Co 4c 2.44 .
12 Co 4c 23 Co 4c 9.28 .
12 Co 4c 24 Co 4c 10.77 .
12 Co 4c 25 Co 4c 11.08 .
12 Co 4c 26 Co 4c 9.28 .
12 Co 4c 27 Co 4c 2.45 .
12 Co 4c 28 Co 4c 3.29 .
12 Co 4c 29 Co 4c 2.60 .
12 Co 4c 30 Co 4c 5.23 .
12 Co 4c 31 Co 4c 12.51 .
12 Co 4c 32 Co 4c 7.49 .
13 Co 4c 14 Co 4c 8.88 .
13 Co 4c 15 Co 4c 12.52 .
13 Co 4c 16 Co 4c 4.51 .
13 Co 4c 17 Co 4c 10.52 .
13 Co 4c 18 Co 4c 2.59 .
13 Co 4c 19 Co 4c 2.62 .
13 Co 4c 20 Co 4c 10.87 .
13 Co 4c 21 Co 4c 3.51 .
13 Co 4c 22 Co 4c 5.50 .
13 Co 4c 23 Co 4c 9.06 .
13 Co 4c 24 Co 4c 7.65 .
13 Co 4c 25 Co 4c 7.20 .
13 Co 4c 26 Co 4c 9.06 .
13 Co 4c 27 Co 4c 5.50 .
13 Co 4c 28 Co 4c 4.37 .
13 Co 4c 29 Co 4c 6.79 .
13 Co 4c 30 Co 4c 2.65 .
13 Co 4c 31 Co 4c 5.89 .
13 Co 4c 32 Co 4c 10.80 .
14 Co 4c 15 Co 4c 4.51 .
14 Co 4c 16 Co 4c 12.52 .
14 Co 4c 17 Co 4c 2.59 .
14 Co 4c 18 Co 4c 10.52 .
14 Co 4c 19 Co 4c 10.87 .
14 Co 4c 20 Co 4c 2.62 .
14 Co 4c 21 Co 4c 5.50 .
14 Co 4c 22 Co 4c 3.51 .
14 Co 4c 23 Co 4c 7.65 .
14 Co 4c 24 Co 4c 9.06 .
14 Co 4c 25 Co 4c 9.06 .
14 Co 4c 26 Co 4c 7.20 .
14 Co 4c 27 Co 4c 4.37 .
14 Co 4c 28 Co 4c 5.50 .
14 Co 4c 29 Co 4c 2.65 .
14 Co 4c 30 Co 4c 6.79 .
14 Co 4c 31 Co 4c 10.80 .
14 Co 4c 32 Co 4c 5.89 .
15 Co 4c 16 Co 4c 8.88 .
15 Co 4c 17 Co 4c 2.62 .
15 Co 4c 18 Co 4c 10.87 .
15 Co 4c 19 Co 4c 10.52 .
15 Co 4c 20 Co 4c 2.59 .
15 Co 4c 21 Co 4c 9.06 .
15 Co 4c 22 Co 4c 7.65 .
15 Co 4c 23 Co 4c 3.51 .
15 Co 4c 24 Co 4c 5.50 .
15 Co 4c 25 Co 4c 5.50 .
15 Co 4c 26 Co 4c 4.37 .
15 Co 4c 27 Co 4c 7.20 .
15 Co 4c 28 Co 4c 9.06 .
15 Co 4c 29 Co 4c 5.89 .
15 Co 4c 30 Co 4c 10.80 .
15 Co 4c 31 Co 4c 6.79 .
15 Co 4c 32 Co 4c 2.65 .
16 Co 4c 17 Co 4c 10.87 .
16 Co 4c 18 Co 4c 2.62 .
16 Co 4c 19 Co 4c 2.59 .
16 Co 4c 20 Co 4c 10.52 .
16 Co 4c 21 Co 4c 7.65 .
16 Co 4c 22 Co 4c 9.06 .
16 Co 4c 23 Co 4c 5.50 .
16 Co 4c 24 Co 4c 3.51 .
16 Co 4c 25 Co 4c 4.37 .
16 Co 4c 26 Co 4c 5.50 .
16 Co 4c 27 Co 4c 9.06 .
16 Co 4c 28 Co 4c 7.20 .
16 Co 4c 29 Co 4c 10.80 .
16 Co 4c 30 Co 4c 5.89 .
16 Co 4c 31 Co 4c 2.65 .
16 Co 4c 32 Co 4c 6.79 .
17 Co 4c 18 Co 4c 12.48 .
17 Co 4c 19 Co 4c 12.52 .
17 Co 4c 20 Co 4c 2.60 .
17 Co 4c 21 Co 4c 7.01 .
17 Co 4c 22 Co 4c 5.64 .
17 Co 4c 23 Co 4c 5.68 .
17 Co 4c 24 Co 4c 7.51 .
17 Co 4c 25 Co 4c 7.05 .
17 Co 4c 26 Co 4c 5.68 .
17 Co 4c 27 Co 4c 5.64 .
17 Co 4c 28 Co 4c 7.48 .
17 Co 4c 29 Co 4c 3.73 .
17 Co 4c 30 Co 4c 8.81 .
17 Co 4c 31 Co 4c 8.85 .
17 Co 4c 32 Co 4c 4.58 .
18 Co 4c 19 Co 4c 2.60 .
18 Co 4c 20 Co 4c 12.52 .
18 Co 4c 21 Co 4c 5.64 .
18 Co 4c 22 Co 4c 7.01 .
18 Co 4c 23 Co 4c 7.51 .
18 Co 4c 24 Co 4c 5.68 .
18 Co 4c 25 Co 4c 5.68 .
18 Co 4c 26 Co 4c 7.05 .
18 Co 4c 27 Co 4c 7.48 .
18 Co 4c 28 Co 4c 5.64 .
18 Co 4c 29 Co 4c 8.81 .
18 Co 4c 30 Co 4c 3.73 .
18 Co 4c 31 Co 4c 4.58 .
18 Co 4c 32 Co 4c 8.85 .
19 Co 4c 20 Co 4c 12.48 .
19 Co 4c 21 Co 4c 5.68 .
19 Co 4c 22 Co 4c 7.51 .
19 Co 4c 23 Co 4c 7.01 .
19 Co 4c 24 Co 4c 5.64 .
19 Co 4c 25 Co 4c 5.64 .
19 Co 4c 26 Co 4c 7.48 .
19 Co 4c 27 Co 4c 7.05 .
19 Co 4c 28 Co 4c 5.68 .
19 Co 4c 29 Co 4c 8.85 .
19 Co 4c 30 Co 4c 4.58 .
19 Co 4c 31 Co 4c 3.73 .
19 Co 4c 32 Co 4c 8.81 .
20 Co 4c 21 Co 4c 7.51 .
20 Co 4c 22 Co 4c 5.68 .
20 Co 4c 23 Co 4c 5.64 .
20 Co 4c 24 Co 4c 7.01 .
20 Co 4c 25 Co 4c 7.48 .
20 Co 4c 26 Co 4c 5.64 .
20 Co 4c 27 Co 4c 5.68 .
20 Co 4c 28 Co 4c 7.05 .
20 Co 4c 29 Co 4c 4.58 .
20 Co 4c 30 Co 4c 8.85 .
20 Co 4c 31 Co 4c 8.81 .
20 Co 4c 32 Co 4c 3.73 .
21 Co 4c 22 Co 4c 2.49 .
21 Co 4c 23 Co 4c 12.52 .
21 Co 4c 24 Co 4c 11.01 .
21 Co 4c 25 Co 4c 10.70 .
21 Co 4c 26 Co 4c 12.51 .
21 Co 4c 27 Co 4c 2.49 .
21 Co 4c 28 Co 4c 2.60 .
21 Co 4c 29 Co 4c 3.28 .
21 Co 4c 30 Co 4c 2.44 .
21 Co 4c 31 Co 4c 9.28 .
21 Co 4c 32 Co 4c 11.09 .
22 Co 4c 23 Co 4c 11.01 .
22 Co 4c 24 Co 4c 12.52 .
22 Co 4c 25 Co 4c 12.51 .
22 Co 4c 26 Co 4c 10.70 .
22 Co 4c 27 Co 4c 2.60 .
22 Co 4c 28 Co 4c 2.49 .
22 Co 4c 29 Co 4c 2.44 .
22 Co 4c 30 Co 4c 3.28 .
22 Co 4c 31 Co 4c 11.09 .
22 Co 4c 32 Co 4c 9.28 .
23 Co 4c 24 Co 4c 2.49 .
23 Co 4c 25 Co 4c 2.49 .
23 Co 4c 26 Co 4c 2.60 .
23 Co 4c 27 Co 4c 10.70 .
23 Co 4c 28 Co 4c 12.51 .
23 Co 4c 29 Co 4c 9.28 .
23 Co 4c 30 Co 4c 11.09 .
23 Co 4c 31 Co 4c 3.28 .
23 Co 4c 32 Co 4c 2.44 .
24 Co 4c 25 Co 4c 2.60 .
24 Co 4c 26 Co 4c 2.49 .
24 Co 4c 27 Co 4c 12.51 .
24 Co 4c 28 Co 4c 10.70 .
24 Co 4c 29 Co 4c 11.09 .
24 Co 4c 30 Co 4c 9.28 .
24 Co 4c 31 Co 4c 2.44 .
24 Co 4c 32 Co 4c 3.28 .
25 Co 4c 26 Co 4c 2.49 .
25 Co 4c 27 Co 4c 12.52 .
25 Co 4c 28 Co 4c 11.02 .
25 Co 4c 29 Co 4c 10.78 .
25 Co 4c 30 Co 4c 9.29 .
25 Co 4c 31 Co 4c 2.44 .
25 Co 4c 32 Co 4c 4.19 .
26 Co 4c 27 Co 4c 11.02 .
26 Co 4c 28 Co 4c 12.52 .
26 Co 4c 29 Co 4c 9.29 .
26 Co 4c 30 Co 4c 10.78 .
26 Co 4c 31 Co 4c 4.19 .
26 Co 4c 32 Co 4c 2.44 .
27 Co 4c 28 Co 4c 2.49 .
27 Co 4c 29 Co 4c 2.44 .
27 Co 4c 30 Co 4c 4.19 .
27 Co 4c 31 Co 4c 10.78 .
27 Co 4c 32 Co 4c 9.29 .
28 Co 4c 29 Co 4c 4.19 .
28 Co 4c 30 Co 4c 2.44 .
28 Co 4c 31 Co 4c 9.29 .
28 Co 4c 32 Co 4c 10.78 .
29 Co 4c 30 Co 4c 5.22 .
29 Co 4c 31 Co 4c 12.52 .
29 Co 4c 32 Co 4c 7.93 .
30 Co 4c 31 Co 4c 7.93 .
30 Co 4c 32 Co 4c 12.52 .
31 Co 4c 32 Co 4c 5.22 .
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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