Material:

FeCo7N

ID:

MMD-80

Explore database:

Compounds with the same formula: FeCo7N (10 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

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

FeCo7N

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

7.2058

b (Å)

7.2058

c (Å)

7.2058

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

374.145

Density (g/cm3)

8.564

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

8.0 meV/atom

Formation energy above hull

37.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo7N

10 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

49.18 μB/cell

Averaged magnetic moment

1.37 μB/atom

Magnetic polarization, Js = μ0Ms

1.53 T (= 1217.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4a 0.000000 0.000000 0.000000 -0.01 . .
2 N 4a 0.000000 0.500000 0.500000 -0.01 . .
3 N 4a 0.500000 0.000000 0.500000 -0.01 . .
4 N 4a 0.500000 0.500000 0.000000 -0.01 . .
5 Co 24f 0.741290 0.000000 0.000000 1.23 . .
6 Co 24f 0.258710 0.000000 0.000000 1.23 . .
7 Co 24f 0.000000 0.741290 0.000000 1.23 . .
8 Co 24f 0.000000 0.258710 0.000000 1.23 . .
9 Co 24f 0.000000 0.000000 0.741290 1.23 . .
10 Co 24f 0.000000 0.000000 0.258710 1.23 . .
11 Co 24f 0.741290 0.500000 0.500000 1.23 . .
12 Co 24f 0.258710 0.500000 0.500000 1.23 . .
13 Co 24f 0.000000 0.241290 0.500000 1.23 . .
14 Co 24f 0.000000 0.758710 0.500000 1.23 . .
15 Co 24f 0.000000 0.500000 0.241290 1.23 . .
16 Co 24f 0.000000 0.500000 0.758710 1.23 . .
17 Co 24f 0.241290 0.000000 0.500000 1.23 . .
18 Co 24f 0.758710 0.000000 0.500000 1.23 . .
19 Co 24f 0.500000 0.741290 0.500000 1.23 . .
20 Co 24f 0.500000 0.258710 0.500000 1.23 . .
21 Co 24f 0.500000 0.000000 0.241290 1.23 . .
22 Co 24f 0.500000 0.000000 0.758710 1.23 . .
23 Co 24f 0.241290 0.500000 0.000000 1.23 . .
24 Co 24f 0.758710 0.500000 0.000000 1.23 . .
25 Co 24f 0.500000 0.241290 0.000000 1.23 . .
26 Co 24f 0.500000 0.758710 0.000000 1.23 . .
27 Co 24f 0.500000 0.500000 0.741290 1.23 . .
28 Co 24f 0.500000 0.500000 0.258710 1.23 . .
29 Co 4c 0.250000 0.250000 0.250000 1.90 . .
30 Co 4c 0.750000 0.750000 0.250000 1.90 . .
31 Co 4c 0.750000 0.250000 0.750000 1.90 . .
32 Co 4c 0.250000 0.750000 0.750000 1.90 . .
33 Fe 4d 0.750000 0.750000 0.750000 2.99 . .
34 Fe 4d 0.250000 0.250000 0.750000 2.99 . .
35 Fe 4d 0.250000 0.750000 0.250000 2.99 . .
36 Fe 4d 0.750000 0.250000 0.250000 2.99 . .
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 4a 2 N 4a 5.10 .
1 N 4a 3 N 4a 5.10 .
1 N 4a 4 N 4a 5.10 .
1 N 4a 5 Co 24f 1.86 .
1 N 4a 6 Co 24f 1.86 .
1 N 4a 7 Co 24f 1.86 .
1 N 4a 8 Co 24f 1.86 .
1 N 4a 9 Co 24f 1.86 .
1 N 4a 10 Co 24f 1.86 .
1 N 4a 11 Co 24f 5.43 .
1 N 4a 12 Co 24f 5.43 .
1 N 4a 13 Co 24f 4.00 .
1 N 4a 14 Co 24f 4.00 .
1 N 4a 15 Co 24f 4.00 .
1 N 4a 16 Co 24f 4.00 .
1 N 4a 17 Co 24f 4.00 .
1 N 4a 18 Co 24f 4.00 .
1 N 4a 19 Co 24f 5.43 .
1 N 4a 20 Co 24f 5.43 .
1 N 4a 21 Co 24f 4.00 .
1 N 4a 22 Co 24f 4.00 .
1 N 4a 23 Co 24f 4.00 .
1 N 4a 24 Co 24f 4.00 .
1 N 4a 25 Co 24f 4.00 .
1 N 4a 26 Co 24f 4.00 .
1 N 4a 27 Co 24f 5.43 .
1 N 4a 28 Co 24f 5.43 .
1 N 4a 29 Co 4c 3.12 .
1 N 4a 30 Co 4c 3.12 .
1 N 4a 31 Co 4c 3.12 .
1 N 4a 32 Co 4c 3.12 .
1 N 4a 33 Fe 4d 3.12 .
1 N 4a 34 Fe 4d 3.12 .
1 N 4a 35 Fe 4d 3.12 .
1 N 4a 36 Fe 4d 3.12 .
2 N 4a 3 N 4a 5.10 .
2 N 4a 4 N 4a 5.10 .
2 N 4a 5 Co 24f 5.43 .
2 N 4a 6 Co 24f 5.43 .
2 N 4a 7 Co 24f 4.00 .
2 N 4a 8 Co 24f 4.00 .
2 N 4a 9 Co 24f 4.00 .
2 N 4a 10 Co 24f 4.00 .
2 N 4a 11 Co 24f 1.86 .
2 N 4a 12 Co 24f 1.86 .
2 N 4a 13 Co 24f 1.86 .
2 N 4a 14 Co 24f 1.86 .
2 N 4a 15 Co 24f 1.86 .
2 N 4a 16 Co 24f 1.86 .
2 N 4a 17 Co 24f 4.00 .
2 N 4a 18 Co 24f 4.00 .
2 N 4a 19 Co 24f 4.00 .
2 N 4a 20 Co 24f 4.00 .
2 N 4a 21 Co 24f 5.43 .
2 N 4a 22 Co 24f 5.43 .
2 N 4a 23 Co 24f 4.00 .
2 N 4a 24 Co 24f 4.00 .
2 N 4a 25 Co 24f 5.43 .
2 N 4a 26 Co 24f 5.43 .
2 N 4a 27 Co 24f 4.00 .
2 N 4a 28 Co 24f 4.00 .
2 N 4a 29 Co 4c 3.12 .
2 N 4a 30 Co 4c 3.12 .
2 N 4a 31 Co 4c 3.12 .
2 N 4a 32 Co 4c 3.12 .
2 N 4a 33 Fe 4d 3.12 .
2 N 4a 34 Fe 4d 3.12 .
2 N 4a 35 Fe 4d 3.12 .
2 N 4a 36 Fe 4d 3.12 .
3 N 4a 4 N 4a 5.10 .
3 N 4a 5 Co 24f 4.00 .
3 N 4a 6 Co 24f 4.00 .
3 N 4a 7 Co 24f 5.43 .
3 N 4a 8 Co 24f 5.43 .
3 N 4a 9 Co 24f 4.00 .
3 N 4a 10 Co 24f 4.00 .
3 N 4a 11 Co 24f 4.00 .
3 N 4a 12 Co 24f 4.00 .
3 N 4a 13 Co 24f 4.00 .
3 N 4a 14 Co 24f 4.00 .
3 N 4a 15 Co 24f 5.43 .
3 N 4a 16 Co 24f 5.43 .
3 N 4a 17 Co 24f 1.86 .
3 N 4a 18 Co 24f 1.86 .
3 N 4a 19 Co 24f 1.86 .
3 N 4a 20 Co 24f 1.86 .
3 N 4a 21 Co 24f 1.86 .
3 N 4a 22 Co 24f 1.86 .
3 N 4a 23 Co 24f 5.43 .
3 N 4a 24 Co 24f 5.43 .
3 N 4a 25 Co 24f 4.00 .
3 N 4a 26 Co 24f 4.00 .
3 N 4a 27 Co 24f 4.00 .
3 N 4a 28 Co 24f 4.00 .
3 N 4a 29 Co 4c 3.12 .
3 N 4a 30 Co 4c 3.12 .
3 N 4a 31 Co 4c 3.12 .
3 N 4a 32 Co 4c 3.12 .
3 N 4a 33 Fe 4d 3.12 .
3 N 4a 34 Fe 4d 3.12 .
3 N 4a 35 Fe 4d 3.12 .
3 N 4a 36 Fe 4d 3.12 .
4 N 4a 5 Co 24f 4.00 .
4 N 4a 6 Co 24f 4.00 .
4 N 4a 7 Co 24f 4.00 .
4 N 4a 8 Co 24f 4.00 .
4 N 4a 9 Co 24f 5.43 .
4 N 4a 10 Co 24f 5.43 .
4 N 4a 11 Co 24f 4.00 .
4 N 4a 12 Co 24f 4.00 .
4 N 4a 13 Co 24f 5.43 .
4 N 4a 14 Co 24f 5.43 .
4 N 4a 15 Co 24f 4.00 .
4 N 4a 16 Co 24f 4.00 .
4 N 4a 17 Co 24f 5.43 .
4 N 4a 18 Co 24f 5.43 .
4 N 4a 19 Co 24f 4.00 .
4 N 4a 20 Co 24f 4.00 .
4 N 4a 21 Co 24f 4.00 .
4 N 4a 22 Co 24f 4.00 .
4 N 4a 23 Co 24f 1.86 .
4 N 4a 24 Co 24f 1.86 .
4 N 4a 25 Co 24f 1.86 .
4 N 4a 26 Co 24f 1.86 .
4 N 4a 27 Co 24f 1.86 .
4 N 4a 28 Co 24f 1.86 .
4 N 4a 29 Co 4c 3.12 .
4 N 4a 30 Co 4c 3.12 .
4 N 4a 31 Co 4c 3.12 .
4 N 4a 32 Co 4c 3.12 .
4 N 4a 33 Fe 4d 3.12 .
4 N 4a 34 Fe 4d 3.12 .
4 N 4a 35 Fe 4d 3.12 .
4 N 4a 36 Fe 4d 3.12 .
5 Co 24f 6 Co 24f 3.48 .
5 Co 24f 7 Co 24f 2.64 .
5 Co 24f 8 Co 24f 2.64 .
5 Co 24f 9 Co 24f 2.64 .
5 Co 24f 10 Co 24f 2.64 .
5 Co 24f 11 Co 24f 5.10 .
5 Co 24f 12 Co 24f 6.17 .
5 Co 24f 13 Co 24f 4.41 .
5 Co 24f 14 Co 24f 4.41 .
5 Co 24f 15 Co 24f 4.41 .
5 Co 24f 16 Co 24f 4.41 .
5 Co 24f 17 Co 24f 5.10 .
5 Co 24f 18 Co 24f 3.61 .
5 Co 24f 19 Co 24f 4.41 .
5 Co 24f 20 Co 24f 4.41 .
5 Co 24f 21 Co 24f 2.46 .
5 Co 24f 22 Co 24f 2.46 .
5 Co 24f 23 Co 24f 5.10 .
5 Co 24f 24 Co 24f 3.61 .
5 Co 24f 25 Co 24f 2.46 .
5 Co 24f 26 Co 24f 2.46 .
5 Co 24f 27 Co 24f 4.41 .
5 Co 24f 28 Co 24f 4.41 .
5 Co 24f 29 Co 4c 4.36 .
5 Co 24f 30 Co 4c 2.55 .
5 Co 24f 31 Co 4c 2.55 .
5 Co 24f 32 Co 4c 4.36 .
5 Co 24f 33 Fe 4d 2.55 .
5 Co 24f 34 Fe 4d 4.36 .
5 Co 24f 35 Fe 4d 4.36 .
5 Co 24f 36 Fe 4d 2.55 .
6 Co 24f 7 Co 24f 2.64 .
6 Co 24f 8 Co 24f 2.64 .
6 Co 24f 9 Co 24f 2.64 .
6 Co 24f 10 Co 24f 2.64 .
6 Co 24f 11 Co 24f 6.17 .
6 Co 24f 12 Co 24f 5.10 .
6 Co 24f 13 Co 24f 4.41 .
6 Co 24f 14 Co 24f 4.41 .
6 Co 24f 15 Co 24f 4.41 .
6 Co 24f 16 Co 24f 4.41 .
6 Co 24f 17 Co 24f 3.61 .
6 Co 24f 18 Co 24f 5.10 .
6 Co 24f 19 Co 24f 4.41 .
6 Co 24f 20 Co 24f 4.41 .
6 Co 24f 21 Co 24f 2.46 .
6 Co 24f 22 Co 24f 2.46 .
6 Co 24f 23 Co 24f 3.61 .
6 Co 24f 24 Co 24f 5.10 .
6 Co 24f 25 Co 24f 2.46 .
6 Co 24f 26 Co 24f 2.46 .
6 Co 24f 27 Co 24f 4.41 .
6 Co 24f 28 Co 24f 4.41 .
6 Co 24f 29 Co 4c 2.55 .
6 Co 24f 30 Co 4c 4.36 .
6 Co 24f 31 Co 4c 4.36 .
6 Co 24f 32 Co 4c 2.55 .
6 Co 24f 33 Fe 4d 4.36 .
6 Co 24f 34 Fe 4d 2.55 .
6 Co 24f 35 Fe 4d 2.55 .
6 Co 24f 36 Fe 4d 4.36 .
7 Co 24f 8 Co 24f 3.48 .
7 Co 24f 9 Co 24f 2.64 .
7 Co 24f 10 Co 24f 2.64 .
7 Co 24f 11 Co 24f 4.41 .
7 Co 24f 12 Co 24f 4.41 .
7 Co 24f 13 Co 24f 5.10 .
7 Co 24f 14 Co 24f 3.61 .
7 Co 24f 15 Co 24f 2.46 .
7 Co 24f 16 Co 24f 2.46 .
7 Co 24f 17 Co 24f 4.41 .
7 Co 24f 18 Co 24f 4.41 .
7 Co 24f 19 Co 24f 5.10 .
7 Co 24f 20 Co 24f 6.17 .
7 Co 24f 21 Co 24f 4.41 .
7 Co 24f 22 Co 24f 4.41 .
7 Co 24f 23 Co 24f 2.46 .
7 Co 24f 24 Co 24f 2.46 .
7 Co 24f 25 Co 24f 5.10 .
7 Co 24f 26 Co 24f 3.61 .
7 Co 24f 27 Co 24f 4.41 .
7 Co 24f 28 Co 24f 4.41 .
7 Co 24f 29 Co 4c 4.36 .
7 Co 24f 30 Co 4c 2.55 .
7 Co 24f 31 Co 4c 4.36 .
7 Co 24f 32 Co 4c 2.55 .
7 Co 24f 33 Fe 4d 2.55 .
7 Co 24f 34 Fe 4d 4.36 .
7 Co 24f 35 Fe 4d 2.55 .
7 Co 24f 36 Fe 4d 4.36 .
8 Co 24f 9 Co 24f 2.64 .
8 Co 24f 10 Co 24f 2.64 .
8 Co 24f 11 Co 24f 4.41 .
8 Co 24f 12 Co 24f 4.41 .
8 Co 24f 13 Co 24f 3.61 .
8 Co 24f 14 Co 24f 5.10 .
8 Co 24f 15 Co 24f 2.46 .
8 Co 24f 16 Co 24f 2.46 .
8 Co 24f 17 Co 24f 4.41 .
8 Co 24f 18 Co 24f 4.41 .
8 Co 24f 19 Co 24f 6.17 .
8 Co 24f 20 Co 24f 5.10 .
8 Co 24f 21 Co 24f 4.41 .
8 Co 24f 22 Co 24f 4.41 .
8 Co 24f 23 Co 24f 2.46 .
8 Co 24f 24 Co 24f 2.46 .
8 Co 24f 25 Co 24f 3.61 .
8 Co 24f 26 Co 24f 5.10 .
8 Co 24f 27 Co 24f 4.41 .
8 Co 24f 28 Co 24f 4.41 .
8 Co 24f 29 Co 4c 2.55 .
8 Co 24f 30 Co 4c 4.36 .
8 Co 24f 31 Co 4c 2.55 .
8 Co 24f 32 Co 4c 4.36 .
8 Co 24f 33 Fe 4d 4.36 .
8 Co 24f 34 Fe 4d 2.55 .
8 Co 24f 35 Fe 4d 4.36 .
8 Co 24f 36 Fe 4d 2.55 .
9 Co 24f 10 Co 24f 3.48 .
9 Co 24f 11 Co 24f 4.41 .
9 Co 24f 12 Co 24f 4.41 .
9 Co 24f 13 Co 24f 2.46 .
9 Co 24f 14 Co 24f 2.46 .
9 Co 24f 15 Co 24f 5.10 .
9 Co 24f 16 Co 24f 3.61 .
9 Co 24f 17 Co 24f 2.46 .
9 Co 24f 18 Co 24f 2.46 .
9 Co 24f 19 Co 24f 4.41 .
9 Co 24f 20 Co 24f 4.41 .
9 Co 24f 21 Co 24f 5.10 .
9 Co 24f 22 Co 24f 3.61 .
9 Co 24f 23 Co 24f 4.41 .
9 Co 24f 24 Co 24f 4.41 .
9 Co 24f 25 Co 24f 4.41 .
9 Co 24f 26 Co 24f 4.41 .
9 Co 24f 27 Co 24f 5.10 .
9 Co 24f 28 Co 24f 6.17 .
9 Co 24f 29 Co 4c 4.36 .
9 Co 24f 30 Co 4c 4.36 .
9 Co 24f 31 Co 4c 2.55 .
9 Co 24f 32 Co 4c 2.55 .
9 Co 24f 33 Fe 4d 2.55 .
9 Co 24f 34 Fe 4d 2.55 .
9 Co 24f 35 Fe 4d 4.36 .
9 Co 24f 36 Fe 4d 4.36 .
10 Co 24f 11 Co 24f 4.41 .
10 Co 24f 12 Co 24f 4.41 .
10 Co 24f 13 Co 24f 2.46 .
10 Co 24f 14 Co 24f 2.46 .
10 Co 24f 15 Co 24f 3.61 .
10 Co 24f 16 Co 24f 5.10 .
10 Co 24f 17 Co 24f 2.46 .
10 Co 24f 18 Co 24f 2.46 .
10 Co 24f 19 Co 24f 4.41 .
10 Co 24f 20 Co 24f 4.41 .
10 Co 24f 21 Co 24f 3.61 .
10 Co 24f 22 Co 24f 5.10 .
10 Co 24f 23 Co 24f 4.41 .
10 Co 24f 24 Co 24f 4.41 .
10 Co 24f 25 Co 24f 4.41 .
10 Co 24f 26 Co 24f 4.41 .
10 Co 24f 27 Co 24f 6.17 .
10 Co 24f 28 Co 24f 5.10 .
10 Co 24f 29 Co 4c 2.55 .
10 Co 24f 30 Co 4c 2.55 .
10 Co 24f 31 Co 4c 4.36 .
10 Co 24f 32 Co 4c 4.36 .
10 Co 24f 33 Fe 4d 4.36 .
10 Co 24f 34 Fe 4d 4.36 .
10 Co 24f 35 Fe 4d 2.55 .
10 Co 24f 36 Fe 4d 2.55 .
11 Co 24f 12 Co 24f 3.48 .
11 Co 24f 13 Co 24f 2.64 .
11 Co 24f 14 Co 24f 2.64 .
11 Co 24f 15 Co 24f 2.64 .
11 Co 24f 16 Co 24f 2.64 .
11 Co 24f 17 Co 24f 5.10 .
11 Co 24f 18 Co 24f 3.61 .
11 Co 24f 19 Co 24f 2.46 .
11 Co 24f 20 Co 24f 2.46 .
11 Co 24f 21 Co 24f 4.41 .
11 Co 24f 22 Co 24f 4.41 .
11 Co 24f 23 Co 24f 5.10 .
11 Co 24f 24 Co 24f 3.61 .
11 Co 24f 25 Co 24f 4.41 .
11 Co 24f 26 Co 24f 4.41 .
11 Co 24f 27 Co 24f 2.46 .
11 Co 24f 28 Co 24f 2.46 .
11 Co 24f 29 Co 4c 4.36 .
11 Co 24f 30 Co 4c 2.55 .
11 Co 24f 31 Co 4c 2.55 .
11 Co 24f 32 Co 4c 4.36 .
11 Co 24f 33 Fe 4d 2.55 .
11 Co 24f 34 Fe 4d 4.36 .
11 Co 24f 35 Fe 4d 4.36 .
11 Co 24f 36 Fe 4d 2.55 .
12 Co 24f 13 Co 24f 2.64 .
12 Co 24f 14 Co 24f 2.64 .
12 Co 24f 15 Co 24f 2.64 .
12 Co 24f 16 Co 24f 2.64 .
12 Co 24f 17 Co 24f 3.61 .
12 Co 24f 18 Co 24f 5.10 .
12 Co 24f 19 Co 24f 2.46 .
12 Co 24f 20 Co 24f 2.46 .
12 Co 24f 21 Co 24f 4.41 .
12 Co 24f 22 Co 24f 4.41 .
12 Co 24f 23 Co 24f 3.61 .
12 Co 24f 24 Co 24f 5.10 .
12 Co 24f 25 Co 24f 4.41 .
12 Co 24f 26 Co 24f 4.41 .
12 Co 24f 27 Co 24f 2.46 .
12 Co 24f 28 Co 24f 2.46 .
12 Co 24f 29 Co 4c 2.55 .
12 Co 24f 30 Co 4c 4.36 .
12 Co 24f 31 Co 4c 4.36 .
12 Co 24f 32 Co 4c 2.55 .
12 Co 24f 33 Fe 4d 4.36 .
12 Co 24f 34 Fe 4d 2.55 .
12 Co 24f 35 Fe 4d 2.55 .
12 Co 24f 36 Fe 4d 4.36 .
13 Co 24f 14 Co 24f 3.48 .
13 Co 24f 15 Co 24f 2.64 .
13 Co 24f 16 Co 24f 2.64 .
13 Co 24f 17 Co 24f 2.46 .
13 Co 24f 18 Co 24f 2.46 .
13 Co 24f 19 Co 24f 5.10 .
13 Co 24f 20 Co 24f 3.61 .
13 Co 24f 21 Co 24f 4.41 .
13 Co 24f 22 Co 24f 4.41 .
13 Co 24f 23 Co 24f 4.41 .
13 Co 24f 24 Co 24f 4.41 .
13 Co 24f 25 Co 24f 5.10 .
13 Co 24f 26 Co 24f 6.17 .
13 Co 24f 27 Co 24f 4.41 .
13 Co 24f 28 Co 24f 4.41 .
13 Co 24f 29 Co 4c 2.55 .
13 Co 24f 30 Co 4c 4.36 .
13 Co 24f 31 Co 4c 2.55 .
13 Co 24f 32 Co 4c 4.36 .
13 Co 24f 33 Fe 4d 4.36 .
13 Co 24f 34 Fe 4d 2.55 .
13 Co 24f 35 Fe 4d 4.36 .
13 Co 24f 36 Fe 4d 2.55 .
14 Co 24f 15 Co 24f 2.64 .
14 Co 24f 16 Co 24f 2.64 .
14 Co 24f 17 Co 24f 2.46 .
14 Co 24f 18 Co 24f 2.46 .
14 Co 24f 19 Co 24f 3.61 .
14 Co 24f 20 Co 24f 5.10 .
14 Co 24f 21 Co 24f 4.41 .
14 Co 24f 22 Co 24f 4.41 .
14 Co 24f 23 Co 24f 4.41 .
14 Co 24f 24 Co 24f 4.41 .
14 Co 24f 25 Co 24f 6.17 .
14 Co 24f 26 Co 24f 5.10 .
14 Co 24f 27 Co 24f 4.41 .
14 Co 24f 28 Co 24f 4.41 .
14 Co 24f 29 Co 4c 4.36 .
14 Co 24f 30 Co 4c 2.55 .
14 Co 24f 31 Co 4c 4.36 .
14 Co 24f 32 Co 4c 2.55 .
14 Co 24f 33 Fe 4d 2.55 .
14 Co 24f 34 Fe 4d 4.36 .
14 Co 24f 35 Fe 4d 2.55 .
14 Co 24f 36 Fe 4d 4.36 .
15 Co 24f 16 Co 24f 3.48 .
15 Co 24f 17 Co 24f 4.41 .
15 Co 24f 18 Co 24f 4.41 .
15 Co 24f 19 Co 24f 4.41 .
15 Co 24f 20 Co 24f 4.41 .
15 Co 24f 21 Co 24f 5.10 .
15 Co 24f 22 Co 24f 6.17 .
15 Co 24f 23 Co 24f 2.46 .
15 Co 24f 24 Co 24f 2.46 .
15 Co 24f 25 Co 24f 4.41 .
15 Co 24f 26 Co 24f 4.41 .
15 Co 24f 27 Co 24f 5.10 .
15 Co 24f 28 Co 24f 3.61 .
15 Co 24f 29 Co 4c 2.55 .
15 Co 24f 30 Co 4c 2.55 .
15 Co 24f 31 Co 4c 4.36 .
15 Co 24f 32 Co 4c 4.36 .
15 Co 24f 33 Fe 4d 4.36 .
15 Co 24f 34 Fe 4d 4.36 .
15 Co 24f 35 Fe 4d 2.55 .
15 Co 24f 36 Fe 4d 2.55 .
16 Co 24f 17 Co 24f 4.41 .
16 Co 24f 18 Co 24f 4.41 .
16 Co 24f 19 Co 24f 4.41 .
16 Co 24f 20 Co 24f 4.41 .
16 Co 24f 21 Co 24f 6.17 .
16 Co 24f 22 Co 24f 5.10 .
16 Co 24f 23 Co 24f 2.46 .
16 Co 24f 24 Co 24f 2.46 .
16 Co 24f 25 Co 24f 4.41 .
16 Co 24f 26 Co 24f 4.41 .
16 Co 24f 27 Co 24f 3.61 .
16 Co 24f 28 Co 24f 5.10 .
16 Co 24f 29 Co 4c 4.36 .
16 Co 24f 30 Co 4c 4.36 .
16 Co 24f 31 Co 4c 2.55 .
16 Co 24f 32 Co 4c 2.55 .
16 Co 24f 33 Fe 4d 2.55 .
16 Co 24f 34 Fe 4d 2.55 .
16 Co 24f 35 Fe 4d 4.36 .
16 Co 24f 36 Fe 4d 4.36 .
17 Co 24f 18 Co 24f 3.48 .
17 Co 24f 19 Co 24f 2.64 .
17 Co 24f 20 Co 24f 2.64 .
17 Co 24f 21 Co 24f 2.64 .
17 Co 24f 22 Co 24f 2.64 .
17 Co 24f 23 Co 24f 5.10 .
17 Co 24f 24 Co 24f 6.17 .
17 Co 24f 25 Co 24f 4.41 .
17 Co 24f 26 Co 24f 4.41 .
17 Co 24f 27 Co 24f 4.41 .
17 Co 24f 28 Co 24f 4.41 .
17 Co 24f 29 Co 4c 2.55 .
17 Co 24f 30 Co 4c 4.36 .
17 Co 24f 31 Co 4c 4.36 .
17 Co 24f 32 Co 4c 2.55 .
17 Co 24f 33 Fe 4d 4.36 .
17 Co 24f 34 Fe 4d 2.55 .
17 Co 24f 35 Fe 4d 2.55 .
17 Co 24f 36 Fe 4d 4.36 .
18 Co 24f 19 Co 24f 2.64 .
18 Co 24f 20 Co 24f 2.64 .
18 Co 24f 21 Co 24f 2.64 .
18 Co 24f 22 Co 24f 2.64 .
18 Co 24f 23 Co 24f 6.17 .
18 Co 24f 24 Co 24f 5.10 .
18 Co 24f 25 Co 24f 4.41 .
18 Co 24f 26 Co 24f 4.41 .
18 Co 24f 27 Co 24f 4.41 .
18 Co 24f 28 Co 24f 4.41 .
18 Co 24f 29 Co 4c 4.36 .
18 Co 24f 30 Co 4c 2.55 .
18 Co 24f 31 Co 4c 2.55 .
18 Co 24f 32 Co 4c 4.36 .
18 Co 24f 33 Fe 4d 2.55 .
18 Co 24f 34 Fe 4d 4.36 .
18 Co 24f 35 Fe 4d 4.36 .
18 Co 24f 36 Fe 4d 2.55 .
19 Co 24f 20 Co 24f 3.48 .
19 Co 24f 21 Co 24f 2.64 .
19 Co 24f 22 Co 24f 2.64 .
19 Co 24f 23 Co 24f 4.41 .
19 Co 24f 24 Co 24f 4.41 .
19 Co 24f 25 Co 24f 5.10 .
19 Co 24f 26 Co 24f 3.61 .
19 Co 24f 27 Co 24f 2.46 .
19 Co 24f 28 Co 24f 2.46 .
19 Co 24f 29 Co 4c 4.36 .
19 Co 24f 30 Co 4c 2.55 .
19 Co 24f 31 Co 4c 4.36 .
19 Co 24f 32 Co 4c 2.55 .
19 Co 24f 33 Fe 4d 2.55 .
19 Co 24f 34 Fe 4d 4.36 .
19 Co 24f 35 Fe 4d 2.55 .
19 Co 24f 36 Fe 4d 4.36 .
20 Co 24f 21 Co 24f 2.64 .
20 Co 24f 22 Co 24f 2.64 .
20 Co 24f 23 Co 24f 4.41 .
20 Co 24f 24 Co 24f 4.41 .
20 Co 24f 25 Co 24f 3.61 .
20 Co 24f 26 Co 24f 5.10 .
20 Co 24f 27 Co 24f 2.46 .
20 Co 24f 28 Co 24f 2.46 .
20 Co 24f 29 Co 4c 2.55 .
20 Co 24f 30 Co 4c 4.36 .
20 Co 24f 31 Co 4c 2.55 .
20 Co 24f 32 Co 4c 4.36 .
20 Co 24f 33 Fe 4d 4.36 .
20 Co 24f 34 Fe 4d 2.55 .
20 Co 24f 35 Fe 4d 4.36 .
20 Co 24f 36 Fe 4d 2.55 .
21 Co 24f 22 Co 24f 3.48 .
21 Co 24f 23 Co 24f 4.41 .
21 Co 24f 24 Co 24f 4.41 .
21 Co 24f 25 Co 24f 2.46 .
21 Co 24f 26 Co 24f 2.46 .
21 Co 24f 27 Co 24f 5.10 .
21 Co 24f 28 Co 24f 3.61 .
21 Co 24f 29 Co 4c 2.55 .
21 Co 24f 30 Co 4c 2.55 .
21 Co 24f 31 Co 4c 4.36 .
21 Co 24f 32 Co 4c 4.36 .
21 Co 24f 33 Fe 4d 4.36 .
21 Co 24f 34 Fe 4d 4.36 .
21 Co 24f 35 Fe 4d 2.55 .
21 Co 24f 36 Fe 4d 2.55 .
22 Co 24f 23 Co 24f 4.41 .
22 Co 24f 24 Co 24f 4.41 .
22 Co 24f 25 Co 24f 2.46 .
22 Co 24f 26 Co 24f 2.46 .
22 Co 24f 27 Co 24f 3.61 .
22 Co 24f 28 Co 24f 5.10 .
22 Co 24f 29 Co 4c 4.36 .
22 Co 24f 30 Co 4c 4.36 .
22 Co 24f 31 Co 4c 2.55 .
22 Co 24f 32 Co 4c 2.55 .
22 Co 24f 33 Fe 4d 2.55 .
22 Co 24f 34 Fe 4d 2.55 .
22 Co 24f 35 Fe 4d 4.36 .
22 Co 24f 36 Fe 4d 4.36 .
23 Co 24f 24 Co 24f 3.48 .
23 Co 24f 25 Co 24f 2.64 .
23 Co 24f 26 Co 24f 2.64 .
23 Co 24f 27 Co 24f 2.64 .
23 Co 24f 28 Co 24f 2.64 .
23 Co 24f 29 Co 4c 2.55 .
23 Co 24f 30 Co 4c 4.36 .
23 Co 24f 31 Co 4c 4.36 .
23 Co 24f 32 Co 4c 2.55 .
23 Co 24f 33 Fe 4d 4.36 .
23 Co 24f 34 Fe 4d 2.55 .
23 Co 24f 35 Fe 4d 2.55 .
23 Co 24f 36 Fe 4d 4.36 .
24 Co 24f 25 Co 24f 2.64 .
24 Co 24f 26 Co 24f 2.64 .
24 Co 24f 27 Co 24f 2.64 .
24 Co 24f 28 Co 24f 2.64 .
24 Co 24f 29 Co 4c 4.36 .
24 Co 24f 30 Co 4c 2.55 .
24 Co 24f 31 Co 4c 2.55 .
24 Co 24f 32 Co 4c 4.36 .
24 Co 24f 33 Fe 4d 2.55 .
24 Co 24f 34 Fe 4d 4.36 .
24 Co 24f 35 Fe 4d 4.36 .
24 Co 24f 36 Fe 4d 2.55 .
25 Co 24f 26 Co 24f 3.48 .
25 Co 24f 27 Co 24f 2.64 .
25 Co 24f 28 Co 24f 2.64 .
25 Co 24f 29 Co 4c 2.55 .
25 Co 24f 30 Co 4c 4.36 .
25 Co 24f 31 Co 4c 2.55 .
25 Co 24f 32 Co 4c 4.36 .
25 Co 24f 33 Fe 4d 4.36 .
25 Co 24f 34 Fe 4d 2.55 .
25 Co 24f 35 Fe 4d 4.36 .
25 Co 24f 36 Fe 4d 2.55 .
26 Co 24f 27 Co 24f 2.64 .
26 Co 24f 28 Co 24f 2.64 .
26 Co 24f 29 Co 4c 4.36 .
26 Co 24f 30 Co 4c 2.55 .
26 Co 24f 31 Co 4c 4.36 .
26 Co 24f 32 Co 4c 2.55 .
26 Co 24f 33 Fe 4d 2.55 .
26 Co 24f 34 Fe 4d 4.36 .
26 Co 24f 35 Fe 4d 2.55 .
26 Co 24f 36 Fe 4d 4.36 .
27 Co 24f 28 Co 24f 3.48 .
27 Co 24f 29 Co 4c 4.36 .
27 Co 24f 30 Co 4c 4.36 .
27 Co 24f 31 Co 4c 2.55 .
27 Co 24f 32 Co 4c 2.55 .
27 Co 24f 33 Fe 4d 2.55 .
27 Co 24f 34 Fe 4d 2.55 .
27 Co 24f 35 Fe 4d 4.36 .
27 Co 24f 36 Fe 4d 4.36 .
28 Co 24f 29 Co 4c 2.55 .
28 Co 24f 30 Co 4c 2.55 .
28 Co 24f 31 Co 4c 4.36 .
28 Co 24f 32 Co 4c 4.36 .
28 Co 24f 33 Fe 4d 4.36 .
28 Co 24f 34 Fe 4d 4.36 .
28 Co 24f 35 Fe 4d 2.55 .
28 Co 24f 36 Fe 4d 2.55 .
29 Co 4c 30 Co 4c 5.10 .
29 Co 4c 31 Co 4c 5.10 .
29 Co 4c 32 Co 4c 5.10 .
29 Co 4c 33 Fe 4d 6.24 .
29 Co 4c 34 Fe 4d 3.60 .
29 Co 4c 35 Fe 4d 3.60 .
29 Co 4c 36 Fe 4d 3.60 .
30 Co 4c 31 Co 4c 5.10 .
30 Co 4c 32 Co 4c 5.10 .
30 Co 4c 33 Fe 4d 3.60 .
30 Co 4c 34 Fe 4d 6.24 .
30 Co 4c 35 Fe 4d 3.60 .
30 Co 4c 36 Fe 4d 3.60 .
31 Co 4c 32 Co 4c 5.10 .
31 Co 4c 33 Fe 4d 3.60 .
31 Co 4c 34 Fe 4d 3.60 .
31 Co 4c 35 Fe 4d 6.24 .
31 Co 4c 36 Fe 4d 3.60 .
32 Co 4c 33 Fe 4d 3.60 .
32 Co 4c 34 Fe 4d 3.60 .
32 Co 4c 35 Fe 4d 3.60 .
32 Co 4c 36 Fe 4d 6.24 .
33 Fe 4d 34 Fe 4d 5.10 .
33 Fe 4d 35 Fe 4d 5.10 .
33 Fe 4d 36 Fe 4d 5.10 .
34 Fe 4d 35 Fe 4d 5.10 .
34 Fe 4d 36 Fe 4d 5.10 .
35 Fe 4d 36 Fe 4d 5.10 .
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) = (8, 8, 8) 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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