Material:

FeCo6N

ID:

MMD-62

Explore database:

Compounds with the same formula: FeCo6N (4 entries found)
Compounds with the same elements: Fe-Co-N (272 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

FeCo6N

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

25.0422

b (Å)

3.6763

c (Å)

3.6755

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

338.375

Density (g/cm3)

8.312

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

21.4 meV/atom

Formation energy above hull

54.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo6N

4 entries found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

47.22 μB/cell

Averaged magnetic moment

1.48 μB/atom

Magnetic polarization, Js = μ0Ms

1.63 T (= 1297.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.51 MJ/m3 (= 1.07 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.02 MJ/m3 (= -0.04 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.53 MJ/m3 (= -1.11 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.076360 0.000000 0.000000 0.07 . .
2 N 4i 0.923640 0.000000 0.000000 0.07 . .
3 N 4i 0.576360 0.500000 0.000000 0.07 . .
4 N 4i 0.423640 0.500000 0.000000 0.07 . .
5 Co 4i 0.716130 0.000000 0.000000 1.66 . .
6 Co 4i 0.283870 0.000000 0.000000 1.66 . .
7 Co 4i 0.216130 0.500000 0.000000 1.66 . .
8 Co 4i 0.783870 0.500000 0.000000 1.66 . .
9 Co 4j 0.652250 0.000000 0.500000 1.77 . .
10 Co 4j 0.347750 0.000000 0.500000 1.77 . .
11 Co 4j 0.152250 0.500000 0.500000 1.77 . .
12 Co 4j 0.847750 0.500000 0.500000 1.77 . .
13 Co 4j 0.783880 0.000000 0.500000 1.67 . .
14 Co 4j 0.216120 0.000000 0.500000 1.67 . .
15 Co 4j 0.283880 0.500000 0.500000 1.67 . .
16 Co 4j 0.716120 0.500000 0.500000 1.67 . .
17 Co 4i 0.423570 0.000000 0.000000 1.19 . .
18 Co 4i 0.576430 0.000000 0.000000 1.19 . .
19 Co 4i 0.923570 0.500000 0.000000 1.19 . .
20 Co 4i 0.076430 0.500000 0.000000 1.19 . .
21 Co 4i 0.151850 0.000000 0.000000 1.43 . .
22 Co 4i 0.848150 0.000000 0.000000 1.43 . .
23 Co 4i 0.651850 0.500000 0.000000 1.43 . .
24 Co 4i 0.348150 0.500000 0.000000 1.43 . .
25 Co 4j 0.923930 0.000000 0.500000 1.19 . .
26 Co 4j 0.076070 0.000000 0.500000 1.19 . .
27 Co 4j 0.423930 0.500000 0.500000 1.19 . .
28 Co 4j 0.576070 0.500000 0.500000 1.19 . .
29 Fe 2c 0.500000 0.000000 0.500000 2.77 . .
30 Fe 2c 0.000000 0.500000 0.500000 2.77 . .
31 Fe 2a 0.000000 0.000000 0.000000 2.10 . .
32 Fe 2a 0.500000 0.500000 0.000000 2.10 . .
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 4i 2 N 4i 3.82 .
1 N 4i 3 N 4i 12.66 .
1 N 4i 4 N 4i 8.89 .
1 N 4i 5 Co 4i 9.02 .
1 N 4i 6 Co 4i 5.20 .
1 N 4i 7 Co 4i 3.95 .
1 N 4i 8 Co 4i 7.55 .
1 N 4i 9 Co 4j 10.78 .
1 N 4i 10 Co 4j 7.04 .
1 N 4i 11 Co 4j 3.22 .
1 N 4i 12 Co 4j 6.29 .
1 N 4i 13 Co 4j 7.55 .
1 N 4i 14 Co 4j 3.95 .
1 N 4i 15 Co 4j 5.81 .
1 N 4i 16 Co 4j 9.39 .
1 N 4i 17 Co 4i 8.69 .
1 N 4i 18 Co 4i 12.52 .
1 N 4i 19 Co 4i 4.24 .
1 N 4i 20 Co 4i 1.84 .
1 N 4i 21 Co 4i 1.89 .
1 N 4i 22 Co 4i 5.71 .
1 N 4i 23 Co 4i 10.79 .
1 N 4i 24 Co 4i 7.05 .
1 N 4i 25 Co 4j 4.24 .
1 N 4i 26 Co 4j 1.84 .
1 N 4i 27 Co 4j 9.08 .
1 N 4i 28 Co 4j 12.78 .
1 N 4i 29 Fe 2c 10.77 .
1 N 4i 30 Fe 2c 3.23 .
1 N 4i 31 Fe 2a 1.91 .
1 N 4i 32 Fe 2a 10.77 .
2 N 4i 3 N 4i 8.89 .
2 N 4i 4 N 4i 12.66 .
2 N 4i 5 Co 4i 5.20 .
2 N 4i 6 Co 4i 9.02 .
2 N 4i 7 Co 4i 7.55 .
2 N 4i 8 Co 4i 3.95 .
2 N 4i 9 Co 4j 7.04 .
2 N 4i 10 Co 4j 10.78 .
2 N 4i 11 Co 4j 6.29 .
2 N 4i 12 Co 4j 3.22 .
2 N 4i 13 Co 4j 3.95 .
2 N 4i 14 Co 4j 7.55 .
2 N 4i 15 Co 4j 9.39 .
2 N 4i 16 Co 4j 5.81 .
2 N 4i 17 Co 4i 12.52 .
2 N 4i 18 Co 4i 8.69 .
2 N 4i 19 Co 4i 1.84 .
2 N 4i 20 Co 4i 4.24 .
2 N 4i 21 Co 4i 5.71 .
2 N 4i 22 Co 4i 1.89 .
2 N 4i 23 Co 4i 7.05 .
2 N 4i 24 Co 4i 10.79 .
2 N 4i 25 Co 4j 1.84 .
2 N 4i 26 Co 4j 4.24 .
2 N 4i 27 Co 4j 12.78 .
2 N 4i 28 Co 4j 9.08 .
2 N 4i 29 Fe 2c 10.77 .
2 N 4i 30 Fe 2c 3.23 .
2 N 4i 31 Fe 2a 1.91 .
2 N 4i 32 Fe 2a 10.77 .
3 N 4i 4 N 4i 3.82 .
3 N 4i 5 Co 4i 3.95 .
3 N 4i 6 Co 4i 7.55 .
3 N 4i 7 Co 4i 9.02 .
3 N 4i 8 Co 4i 5.20 .
3 N 4i 9 Co 4j 3.22 .
3 N 4i 10 Co 4j 6.29 .
3 N 4i 11 Co 4j 10.78 .
3 N 4i 12 Co 4j 7.04 .
3 N 4i 13 Co 4j 5.81 .
3 N 4i 14 Co 4j 9.39 .
3 N 4i 15 Co 4j 7.55 .
3 N 4i 16 Co 4j 3.95 .
3 N 4i 17 Co 4i 4.24 .
3 N 4i 18 Co 4i 1.84 .
3 N 4i 19 Co 4i 8.69 .
3 N 4i 20 Co 4i 12.52 .
3 N 4i 21 Co 4i 10.79 .
3 N 4i 22 Co 4i 7.05 .
3 N 4i 23 Co 4i 1.89 .
3 N 4i 24 Co 4i 5.71 .
3 N 4i 25 Co 4j 9.08 .
3 N 4i 26 Co 4j 12.78 .
3 N 4i 27 Co 4j 4.24 .
3 N 4i 28 Co 4j 1.84 .
3 N 4i 29 Fe 2c 3.23 .
3 N 4i 30 Fe 2c 10.77 .
3 N 4i 31 Fe 2a 10.77 .
3 N 4i 32 Fe 2a 1.91 .
4 N 4i 5 Co 4i 7.55 .
4 N 4i 6 Co 4i 3.95 .
4 N 4i 7 Co 4i 5.20 .
4 N 4i 8 Co 4i 9.02 .
4 N 4i 9 Co 4j 6.29 .
4 N 4i 10 Co 4j 3.22 .
4 N 4i 11 Co 4j 7.04 .
4 N 4i 12 Co 4j 10.78 .
4 N 4i 13 Co 4j 9.39 .
4 N 4i 14 Co 4j 5.81 .
4 N 4i 15 Co 4j 3.95 .
4 N 4i 16 Co 4j 7.55 .
4 N 4i 17 Co 4i 1.84 .
4 N 4i 18 Co 4i 4.24 .
4 N 4i 19 Co 4i 12.52 .
4 N 4i 20 Co 4i 8.69 .
4 N 4i 21 Co 4i 7.05 .
4 N 4i 22 Co 4i 10.79 .
4 N 4i 23 Co 4i 5.71 .
4 N 4i 24 Co 4i 1.89 .
4 N 4i 25 Co 4j 12.78 .
4 N 4i 26 Co 4j 9.08 .
4 N 4i 27 Co 4j 1.84 .
4 N 4i 28 Co 4j 4.24 .
4 N 4i 29 Fe 2c 3.23 .
4 N 4i 30 Fe 2c 10.77 .
4 N 4i 31 Fe 2a 10.77 .
4 N 4i 32 Fe 2a 1.91 .
5 Co 4i 6 Co 4i 10.82 .
5 Co 4i 7 Co 4i 12.66 .
5 Co 4i 8 Co 4i 2.50 .
5 Co 4i 9 Co 4j 2.44 .
5 Co 4i 10 Co 4j 9.41 .
5 Co 4i 11 Co 4j 11.23 .
5 Co 4i 12 Co 4j 4.20 .
5 Co 4i 13 Co 4j 2.50 .
5 Co 4i 14 Co 4j 12.66 .
5 Co 4i 15 Co 4j 11.13 .
5 Co 4i 16 Co 4j 2.60 .
5 Co 4i 17 Co 4i 7.33 .
5 Co 4i 18 Co 4i 3.50 .
5 Co 4i 19 Co 4i 5.51 .
5 Co 4i 20 Co 4i 9.21 .
5 Co 4i 21 Co 4i 10.91 .
5 Co 4i 22 Co 4i 3.31 .
5 Co 4i 23 Co 4i 2.44 .
5 Co 4i 24 Co 4i 9.40 .
5 Co 4i 25 Co 4j 5.52 .
5 Co 4i 26 Co 4j 9.20 .
5 Co 4i 27 Co 4j 7.77 .
5 Co 4i 28 Co 4j 4.37 .
5 Co 4i 29 Fe 2c 5.72 .
5 Co 4i 30 Fe 2c 7.57 .
5 Co 4i 31 Fe 2a 7.11 .
5 Co 4i 32 Fe 2a 5.72 .
6 Co 4i 7 Co 4i 2.50 .
6 Co 4i 8 Co 4i 12.66 .
6 Co 4i 9 Co 4j 9.41 .
6 Co 4i 10 Co 4j 2.44 .
6 Co 4i 11 Co 4j 4.20 .
6 Co 4i 12 Co 4j 11.23 .
6 Co 4i 13 Co 4j 12.66 .
6 Co 4i 14 Co 4j 2.50 .
6 Co 4i 15 Co 4j 2.60 .
6 Co 4i 16 Co 4j 11.13 .
6 Co 4i 17 Co 4i 3.50 .
6 Co 4i 18 Co 4i 7.33 .
6 Co 4i 19 Co 4i 9.21 .
6 Co 4i 20 Co 4i 5.51 .
6 Co 4i 21 Co 4i 3.31 .
6 Co 4i 22 Co 4i 10.91 .
6 Co 4i 23 Co 4i 9.40 .
6 Co 4i 24 Co 4i 2.44 .
6 Co 4i 25 Co 4j 9.20 .
6 Co 4i 26 Co 4j 5.52 .
6 Co 4i 27 Co 4j 4.37 .
6 Co 4i 28 Co 4j 7.77 .
6 Co 4i 29 Fe 2c 5.72 .
6 Co 4i 30 Fe 2c 7.57 .
6 Co 4i 31 Fe 2a 7.11 .
6 Co 4i 32 Fe 2a 5.72 .
7 Co 4i 8 Co 4i 10.82 .
7 Co 4i 9 Co 4j 11.23 .
7 Co 4i 10 Co 4j 4.20 .
7 Co 4i 11 Co 4j 2.44 .
7 Co 4i 12 Co 4j 9.41 .
7 Co 4i 13 Co 4j 11.13 .
7 Co 4i 14 Co 4j 2.60 .
7 Co 4i 15 Co 4j 2.50 .
7 Co 4i 16 Co 4j 12.66 .
7 Co 4i 17 Co 4i 5.51 .
7 Co 4i 18 Co 4i 9.21 .
7 Co 4i 19 Co 4i 7.33 .
7 Co 4i 20 Co 4i 3.50 .
7 Co 4i 21 Co 4i 2.44 .
7 Co 4i 22 Co 4i 9.40 .
7 Co 4i 23 Co 4i 10.91 .
7 Co 4i 24 Co 4i 3.31 .
7 Co 4i 25 Co 4j 7.77 .
7 Co 4i 26 Co 4j 4.37 .
7 Co 4i 27 Co 4j 5.52 .
7 Co 4i 28 Co 4j 9.20 .
7 Co 4i 29 Fe 2c 7.57 .
7 Co 4i 30 Fe 2c 5.72 .
7 Co 4i 31 Fe 2a 5.72 .
7 Co 4i 32 Fe 2a 7.11 .
8 Co 4i 9 Co 4j 4.20 .
8 Co 4i 10 Co 4j 11.23 .
8 Co 4i 11 Co 4j 9.41 .
8 Co 4i 12 Co 4j 2.44 .
8 Co 4i 13 Co 4j 2.60 .
8 Co 4i 14 Co 4j 11.13 .
8 Co 4i 15 Co 4j 12.66 .
8 Co 4i 16 Co 4j 2.50 .
8 Co 4i 17 Co 4i 9.21 .
8 Co 4i 18 Co 4i 5.51 .
8 Co 4i 19 Co 4i 3.50 .
8 Co 4i 20 Co 4i 7.33 .
8 Co 4i 21 Co 4i 9.40 .
8 Co 4i 22 Co 4i 2.44 .
8 Co 4i 23 Co 4i 3.31 .
8 Co 4i 24 Co 4i 10.91 .
8 Co 4i 25 Co 4j 4.37 .
8 Co 4i 26 Co 4j 7.77 .
8 Co 4i 27 Co 4j 9.20 .
8 Co 4i 28 Co 4j 5.52 .
8 Co 4i 29 Fe 2c 7.57 .
8 Co 4i 30 Fe 2c 5.72 .
8 Co 4i 31 Fe 2a 5.72 .
8 Co 4i 32 Fe 2a 7.11 .
9 Co 4j 10 Co 4j 7.63 .
9 Co 4j 11 Co 4j 12.66 .
9 Co 4j 12 Co 4j 5.23 .
9 Co 4j 13 Co 4j 3.30 .
9 Co 4j 14 Co 4j 10.92 .
9 Co 4j 15 Co 4j 9.41 .
9 Co 4j 16 Co 4j 2.44 .
9 Co 4j 17 Co 4i 6.01 .
9 Co 4j 18 Co 4i 2.64 .
9 Co 4j 19 Co 4i 7.27 .
9 Co 4j 20 Co 4i 10.94 .
9 Co 4j 21 Co 4i 12.65 .
9 Co 4j 22 Co 4i 5.24 .
9 Co 4j 23 Co 4i 2.60 .
9 Co 4j 24 Co 4i 8.05 .
9 Co 4j 25 Co 4j 6.80 .
9 Co 4j 26 Co 4j 10.61 .
9 Co 4j 27 Co 4j 6.01 .
9 Co 4j 28 Co 4j 2.65 .
9 Co 4j 29 Fe 2c 3.81 .
9 Co 4j 30 Fe 2c 8.90 .
9 Co 4j 31 Fe 2a 8.90 .
9 Co 4j 32 Fe 2a 4.61 .
10 Co 4j 11 Co 4j 5.23 .
10 Co 4j 12 Co 4j 12.66 .
10 Co 4j 13 Co 4j 10.92 .
10 Co 4j 14 Co 4j 3.30 .
10 Co 4j 15 Co 4j 2.44 .
10 Co 4j 16 Co 4j 9.41 .
10 Co 4j 17 Co 4i 2.64 .
10 Co 4j 18 Co 4i 6.01 .
10 Co 4j 19 Co 4i 10.94 .
10 Co 4j 20 Co 4i 7.27 .
10 Co 4j 21 Co 4i 5.24 .
10 Co 4j 22 Co 4i 12.65 .
10 Co 4j 23 Co 4i 8.05 .
10 Co 4j 24 Co 4i 2.60 .
10 Co 4j 25 Co 4j 10.61 .
10 Co 4j 26 Co 4j 6.80 .
10 Co 4j 27 Co 4j 2.65 .
10 Co 4j 28 Co 4j 6.01 .
10 Co 4j 29 Fe 2c 3.81 .
10 Co 4j 30 Fe 2c 8.90 .
10 Co 4j 31 Fe 2a 8.90 .
10 Co 4j 32 Fe 2a 4.61 .
11 Co 4j 12 Co 4j 7.63 .
11 Co 4j 13 Co 4j 9.41 .
11 Co 4j 14 Co 4j 2.44 .
11 Co 4j 15 Co 4j 3.30 .
11 Co 4j 16 Co 4j 10.92 .
11 Co 4j 17 Co 4i 7.27 .
11 Co 4j 18 Co 4i 10.94 .
11 Co 4j 19 Co 4i 6.01 .
11 Co 4j 20 Co 4i 2.64 .
11 Co 4j 21 Co 4i 2.60 .
11 Co 4j 22 Co 4i 8.05 .
11 Co 4j 23 Co 4i 12.65 .
11 Co 4j 24 Co 4i 5.24 .
11 Co 4j 25 Co 4j 6.01 .
11 Co 4j 26 Co 4j 2.65 .
11 Co 4j 27 Co 4j 6.80 .
11 Co 4j 28 Co 4j 10.61 .
11 Co 4j 29 Fe 2c 8.90 .
11 Co 4j 30 Fe 2c 3.81 .
11 Co 4j 31 Fe 2a 4.61 .
11 Co 4j 32 Fe 2a 8.90 .
12 Co 4j 13 Co 4j 2.44 .
12 Co 4j 14 Co 4j 9.41 .
12 Co 4j 15 Co 4j 10.92 .
12 Co 4j 16 Co 4j 3.30 .
12 Co 4j 17 Co 4i 10.94 .
12 Co 4j 18 Co 4i 7.27 .
12 Co 4j 19 Co 4i 2.64 .
12 Co 4j 20 Co 4i 6.01 .
12 Co 4j 21 Co 4i 8.05 .
12 Co 4j 22 Co 4i 2.60 .
12 Co 4j 23 Co 4i 5.24 .
12 Co 4j 24 Co 4i 12.65 .
12 Co 4j 25 Co 4j 2.65 .
12 Co 4j 26 Co 4j 6.01 .
12 Co 4j 27 Co 4j 10.61 .
12 Co 4j 28 Co 4j 6.80 .
12 Co 4j 29 Fe 2c 8.90 .
12 Co 4j 30 Fe 2c 3.81 .
12 Co 4j 31 Fe 2a 4.61 .
12 Co 4j 32 Fe 2a 8.90 .
13 Co 4j 14 Co 4j 10.82 .
13 Co 4j 15 Co 4j 12.66 .
13 Co 4j 16 Co 4j 2.50 .
13 Co 4j 17 Co 4i 9.21 .
13 Co 4j 18 Co 4i 5.51 .
13 Co 4j 19 Co 4i 4.36 .
13 Co 4j 20 Co 4i 7.77 .
13 Co 4j 21 Co 4i 9.40 .
13 Co 4j 22 Co 4i 2.44 .
13 Co 4j 23 Co 4i 4.21 .
13 Co 4j 24 Co 4i 11.22 .
13 Co 4j 25 Co 4j 3.51 .
13 Co 4j 26 Co 4j 7.32 .
13 Co 4j 27 Co 4j 9.20 .
13 Co 4j 28 Co 4j 5.52 .
13 Co 4j 29 Fe 2c 7.11 .
13 Co 4j 30 Fe 2c 5.72 .
13 Co 4j 31 Fe 2a 5.72 .
13 Co 4j 32 Fe 2a 7.57 .
14 Co 4j 15 Co 4j 2.50 .
14 Co 4j 16 Co 4j 12.66 .
14 Co 4j 17 Co 4i 5.51 .
14 Co 4j 18 Co 4i 9.21 .
14 Co 4j 19 Co 4i 7.77 .
14 Co 4j 20 Co 4i 4.36 .
14 Co 4j 21 Co 4i 2.44 .
14 Co 4j 22 Co 4i 9.40 .
14 Co 4j 23 Co 4i 11.22 .
14 Co 4j 24 Co 4i 4.21 .
14 Co 4j 25 Co 4j 7.32 .
14 Co 4j 26 Co 4j 3.51 .
14 Co 4j 27 Co 4j 5.52 .
14 Co 4j 28 Co 4j 9.20 .
14 Co 4j 29 Fe 2c 7.11 .
14 Co 4j 30 Fe 2c 5.72 .
14 Co 4j 31 Fe 2a 5.72 .
14 Co 4j 32 Fe 2a 7.57 .
15 Co 4j 16 Co 4j 10.82 .
15 Co 4j 17 Co 4i 4.36 .
15 Co 4j 18 Co 4i 7.77 .
15 Co 4j 19 Co 4i 9.21 .
15 Co 4j 20 Co 4i 5.51 .
15 Co 4j 21 Co 4i 4.21 .
15 Co 4j 22 Co 4i 11.22 .
15 Co 4j 23 Co 4i 9.40 .
15 Co 4j 24 Co 4i 2.44 .
15 Co 4j 25 Co 4j 9.20 .
15 Co 4j 26 Co 4j 5.52 .
15 Co 4j 27 Co 4j 3.51 .
15 Co 4j 28 Co 4j 7.32 .
15 Co 4j 29 Fe 2c 5.72 .
15 Co 4j 30 Fe 2c 7.11 .
15 Co 4j 31 Fe 2a 7.57 .
15 Co 4j 32 Fe 2a 5.72 .
16 Co 4j 17 Co 4i 7.77 .
16 Co 4j 18 Co 4i 4.36 .
16 Co 4j 19 Co 4i 5.51 .
16 Co 4j 20 Co 4i 9.21 .
16 Co 4j 21 Co 4i 11.22 .
16 Co 4j 22 Co 4i 4.21 .
16 Co 4j 23 Co 4i 2.44 .
16 Co 4j 24 Co 4i 9.40 .
16 Co 4j 25 Co 4j 5.52 .
16 Co 4j 26 Co 4j 9.20 .
16 Co 4j 27 Co 4j 7.32 .
16 Co 4j 28 Co 4j 3.51 .
16 Co 4j 29 Fe 2c 5.72 .
16 Co 4j 30 Fe 2c 7.11 .
16 Co 4j 31 Fe 2a 7.57 .
16 Co 4j 32 Fe 2a 5.72 .
17 Co 4i 18 Co 4i 3.83 .
17 Co 4i 19 Co 4i 12.66 .
17 Co 4i 20 Co 4i 8.89 .
17 Co 4i 21 Co 4i 6.80 .
17 Co 4i 22 Co 4i 10.63 .
17 Co 4i 23 Co 4i 6.00 .
17 Co 4i 24 Co 4i 2.64 .
17 Co 4i 25 Co 4j 12.65 .
17 Co 4i 26 Co 4j 8.89 .
17 Co 4i 27 Co 4j 2.60 .
17 Co 4i 28 Co 4j 4.62 .
17 Co 4i 29 Fe 2c 2.65 .
17 Co 4i 30 Fe 2c 10.92 .
17 Co 4i 31 Fe 2a 10.61 .
17 Co 4i 32 Fe 2a 2.65 .
18 Co 4i 19 Co 4i 8.89 .
18 Co 4i 20 Co 4i 12.66 .
18 Co 4i 21 Co 4i 10.63 .
18 Co 4i 22 Co 4i 6.80 .
18 Co 4i 23 Co 4i 2.64 .
18 Co 4i 24 Co 4i 6.00 .
18 Co 4i 25 Co 4j 8.89 .
18 Co 4i 26 Co 4j 12.65 .
18 Co 4i 27 Co 4j 4.62 .
18 Co 4i 28 Co 4j 2.60 .
18 Co 4i 29 Fe 2c 2.65 .
18 Co 4i 30 Fe 2c 10.92 .
18 Co 4i 31 Fe 2a 10.61 .
18 Co 4i 32 Fe 2a 2.65 .
19 Co 4i 20 Co 4i 3.83 .
19 Co 4i 21 Co 4i 6.00 .
19 Co 4i 22 Co 4i 2.64 .
19 Co 4i 23 Co 4i 6.80 .
19 Co 4i 24 Co 4i 10.63 .
19 Co 4i 25 Co 4j 2.60 .
19 Co 4i 26 Co 4j 4.62 .
19 Co 4i 27 Co 4j 12.65 .
19 Co 4i 28 Co 4j 8.89 .
19 Co 4i 29 Fe 2c 10.92 .
19 Co 4i 30 Fe 2c 2.65 .
19 Co 4i 31 Fe 2a 2.65 .
19 Co 4i 32 Fe 2a 10.61 .
20 Co 4i 21 Co 4i 2.64 .
20 Co 4i 22 Co 4i 6.00 .
20 Co 4i 23 Co 4i 10.63 .
20 Co 4i 24 Co 4i 6.80 .
20 Co 4i 25 Co 4j 4.62 .
20 Co 4i 26 Co 4j 2.60 .
20 Co 4i 27 Co 4j 8.89 .
20 Co 4i 28 Co 4j 12.65 .
20 Co 4i 29 Fe 2c 10.92 .
20 Co 4i 30 Fe 2c 2.65 .
20 Co 4i 31 Fe 2a 2.65 .
20 Co 4i 32 Fe 2a 10.61 .
21 Co 4i 22 Co 4i 7.61 .
21 Co 4i 23 Co 4i 12.66 .
21 Co 4i 24 Co 4i 5.25 .
21 Co 4i 25 Co 4j 6.00 .
21 Co 4i 26 Co 4j 2.64 .
21 Co 4i 27 Co 4j 7.29 .
21 Co 4i 28 Co 4j 10.94 .
21 Co 4i 29 Fe 2c 8.91 .
21 Co 4i 30 Fe 2c 4.61 .
21 Co 4i 31 Fe 2a 3.80 .
21 Co 4i 32 Fe 2a 8.91 .
22 Co 4i 23 Co 4i 5.25 .
22 Co 4i 24 Co 4i 12.66 .
22 Co 4i 25 Co 4j 2.64 .
22 Co 4i 26 Co 4j 6.00 .
22 Co 4i 27 Co 4j 10.94 .
22 Co 4i 28 Co 4j 7.29 .
22 Co 4i 29 Fe 2c 8.91 .
22 Co 4i 30 Fe 2c 4.61 .
22 Co 4i 31 Fe 2a 3.80 .
22 Co 4i 32 Fe 2a 8.91 .
23 Co 4i 24 Co 4i 7.61 .
23 Co 4i 25 Co 4j 7.29 .
23 Co 4i 26 Co 4j 10.94 .
23 Co 4i 27 Co 4j 6.00 .
23 Co 4i 28 Co 4j 2.64 .
23 Co 4i 29 Fe 2c 4.61 .
23 Co 4i 30 Fe 2c 8.91 .
23 Co 4i 31 Fe 2a 8.91 .
23 Co 4i 32 Fe 2a 3.80 .
24 Co 4i 25 Co 4j 10.94 .
24 Co 4i 26 Co 4j 7.29 .
24 Co 4i 27 Co 4j 2.64 .
24 Co 4i 28 Co 4j 6.00 .
24 Co 4i 29 Fe 2c 4.61 .
24 Co 4i 30 Fe 2c 8.91 .
24 Co 4i 31 Fe 2a 8.91 .
24 Co 4i 32 Fe 2a 3.80 .
25 Co 4j 26 Co 4j 3.81 .
25 Co 4j 27 Co 4j 12.66 .
25 Co 4j 28 Co 4j 8.90 .
25 Co 4j 29 Fe 2c 10.62 .
25 Co 4j 30 Fe 2c 2.65 .
25 Co 4j 31 Fe 2a 2.65 .
25 Co 4j 32 Fe 2a 10.93 .
26 Co 4j 27 Co 4j 8.90 .
26 Co 4j 28 Co 4j 12.66 .
26 Co 4j 29 Fe 2c 10.62 .
26 Co 4j 30 Fe 2c 2.65 .
26 Co 4j 31 Fe 2a 2.65 .
26 Co 4j 32 Fe 2a 10.93 .
27 Co 4j 28 Co 4j 3.81 .
27 Co 4j 29 Fe 2c 2.65 .
27 Co 4j 30 Fe 2c 10.62 .
27 Co 4j 31 Fe 2a 10.93 .
27 Co 4j 32 Fe 2a 2.65 .
28 Co 4j 29 Fe 2c 2.65 .
28 Co 4j 30 Fe 2c 10.62 .
28 Co 4j 31 Fe 2a 10.93 .
28 Co 4j 32 Fe 2a 2.65 .
29 Fe 2c 30 Fe 2c 12.66 .
29 Fe 2c 31 Fe 2a 12.66 .
29 Fe 2c 32 Fe 2a 2.60 .
30 Fe 2c 31 Fe 2a 2.60 .
30 Fe 2c 32 Fe 2a 12.66 .
31 Fe 2a 32 Fe 2a 12.66 .
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, 18, 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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