Material:

Fe3Co4N

ID:

MMD-472

Explore database:

Compounds with the same formula: Fe3Co4N (7 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

Fe3Co4N

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)

3.6730

b (Å)

25.0920

c (Å)

3.7260

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

343.399

Density (g/cm3)

8.071

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-8.7 meV/atom

Formation energy above hull

58.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co4N

7 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

51.77 μB/cell

Averaged magnetic moment

1.62 μB/atom

Magnetic polarization, Js = μ0Ms

1.76 T (= 1400.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.10 MJ/m3 (= 0.21 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.41 MJ/m3 (= -0.88 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.51 MJ/m3 (= -1.08 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.20

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.000000 0.076110 0.000000 0.03 . .
2 N 4i 0.000000 0.923890 0.000000 0.03 . .
3 N 4i 0.500000 0.576110 0.000000 0.03 . .
4 N 4i 0.500000 0.423890 0.000000 0.03 . .
5 Co 4i 0.000000 0.718220 0.000000 1.63 . .
6 Co 4i 0.000000 0.281780 0.000000 1.63 . .
7 Co 4i 0.500000 0.218220 0.000000 1.63 . .
8 Co 4i 0.500000 0.781780 0.000000 1.63 . .
9 Co 4j 0.000000 0.781700 0.500000 1.68 . .
10 Co 4j 0.000000 0.218300 0.500000 1.68 . .
11 Co 4j 0.500000 0.281700 0.500000 1.68 . .
12 Co 4j 0.500000 0.718300 0.500000 1.68 . .
13 Co 4i 0.000000 0.423390 0.000000 0.92 . .
14 Co 4i 0.000000 0.576610 0.000000 0.92 . .
15 Co 4i 0.500000 0.923390 0.000000 0.92 . .
16 Co 4i 0.500000 0.076610 0.000000 0.92 . .
17 Co 4i 0.000000 0.150700 0.000000 1.33 . .
18 Co 4i 0.000000 0.849300 0.000000 1.33 . .
19 Co 4i 0.500000 0.650700 0.000000 1.33 . .
20 Co 4i 0.500000 0.349300 0.000000 1.33 . .
21 Fe 2c 0.500000 0.000000 0.500000 2.71 . .
22 Fe 2c 0.000000 0.500000 0.500000 2.71 . .
23 Fe 4j 0.000000 0.651020 0.500000 2.60 . .
24 Fe 4j 0.000000 0.348980 0.500000 2.60 . .
25 Fe 4j 0.500000 0.151020 0.500000 2.60 . .
26 Fe 4j 0.500000 0.848980 0.500000 2.60 . .
27 Fe 4j 0.000000 0.923500 0.500000 1.78 . .
28 Fe 4j 0.000000 0.076500 0.500000 1.78 . .
29 Fe 4j 0.500000 0.423500 0.500000 1.78 . .
30 Fe 4j 0.500000 0.576500 0.500000 1.78 . .
31 Fe 2a 0.000000 0.000000 0.000000 2.01 . .
32 Fe 2a 0.500000 0.500000 0.000000 2.01 . .
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 4i 2 N 4i 3.82 .
1 N 4i 3 N 4i 12.68 .
1 N 4i 4 N 4i 8.92 .
1 N 4i 5 Co 4i 8.98 .
1 N 4i 6 Co 4i 5.16 .
1 N 4i 7 Co 4i 4.01 .
1 N 4i 8 Co 4i 7.61 .
1 N 4i 9 Co 4j 7.62 .
1 N 4i 10 Co 4j 4.02 .
1 N 4i 11 Co 4j 5.78 .
1 N 4i 12 Co 4j 9.35 .
1 N 4i 13 Co 4i 8.71 .
1 N 4i 14 Co 4i 12.53 .
1 N 4i 15 Co 4i 4.25 .
1 N 4i 16 Co 4i 1.84 .
1 N 4i 17 Co 4i 1.87 .
1 N 4i 18 Co 4i 5.69 .
1 N 4i 19 Co 4i 10.83 .
1 N 4i 20 Co 4i 7.10 .
1 N 4i 21 Fe 2c 3.24 .
1 N 4i 22 Fe 2c 10.80 .
1 N 4i 23 Fe 4j 10.83 .
1 N 4i 24 Fe 4j 7.10 .
1 N 4i 25 Fe 4j 3.22 .
1 N 4i 26 Fe 4j 6.27 .
1 N 4i 27 Fe 4j 4.26 .
1 N 4i 28 Fe 4j 1.86 .
1 N 4i 29 Fe 4j 9.10 .
1 N 4i 30 Fe 4j 12.81 .
1 N 4i 31 Fe 2a 1.91 .
1 N 4i 32 Fe 2a 10.79 .
2 N 4i 3 N 4i 8.92 .
2 N 4i 4 N 4i 12.68 .
2 N 4i 5 Co 4i 5.16 .
2 N 4i 6 Co 4i 8.98 .
2 N 4i 7 Co 4i 7.61 .
2 N 4i 8 Co 4i 4.01 .
2 N 4i 9 Co 4j 4.02 .
2 N 4i 10 Co 4j 7.62 .
2 N 4i 11 Co 4j 9.35 .
2 N 4i 12 Co 4j 5.78 .
2 N 4i 13 Co 4i 12.53 .
2 N 4i 14 Co 4i 8.71 .
2 N 4i 15 Co 4i 1.84 .
2 N 4i 16 Co 4i 4.25 .
2 N 4i 17 Co 4i 5.69 .
2 N 4i 18 Co 4i 1.87 .
2 N 4i 19 Co 4i 7.10 .
2 N 4i 20 Co 4i 10.83 .
2 N 4i 21 Fe 2c 3.24 .
2 N 4i 22 Fe 2c 10.80 .
2 N 4i 23 Fe 4j 7.10 .
2 N 4i 24 Fe 4j 10.83 .
2 N 4i 25 Fe 4j 6.27 .
2 N 4i 26 Fe 4j 3.22 .
2 N 4i 27 Fe 4j 1.86 .
2 N 4i 28 Fe 4j 4.26 .
2 N 4i 29 Fe 4j 12.81 .
2 N 4i 30 Fe 4j 9.10 .
2 N 4i 31 Fe 2a 1.91 .
2 N 4i 32 Fe 2a 10.79 .
3 N 4i 4 N 4i 3.82 .
3 N 4i 5 Co 4i 4.01 .
3 N 4i 6 Co 4i 7.61 .
3 N 4i 7 Co 4i 8.98 .
3 N 4i 8 Co 4i 5.16 .
3 N 4i 9 Co 4j 5.78 .
3 N 4i 10 Co 4j 9.35 .
3 N 4i 11 Co 4j 7.62 .
3 N 4i 12 Co 4j 4.02 .
3 N 4i 13 Co 4i 4.25 .
3 N 4i 14 Co 4i 1.84 .
3 N 4i 15 Co 4i 8.71 .
3 N 4i 16 Co 4i 12.53 .
3 N 4i 17 Co 4i 10.83 .
3 N 4i 18 Co 4i 7.10 .
3 N 4i 19 Co 4i 1.87 .
3 N 4i 20 Co 4i 5.69 .
3 N 4i 21 Fe 2c 10.80 .
3 N 4i 22 Fe 2c 3.24 .
3 N 4i 23 Fe 4j 3.22 .
3 N 4i 24 Fe 4j 6.27 .
3 N 4i 25 Fe 4j 10.83 .
3 N 4i 26 Fe 4j 7.10 .
3 N 4i 27 Fe 4j 9.10 .
3 N 4i 28 Fe 4j 12.81 .
3 N 4i 29 Fe 4j 4.26 .
3 N 4i 30 Fe 4j 1.86 .
3 N 4i 31 Fe 2a 10.79 .
3 N 4i 32 Fe 2a 1.91 .
4 N 4i 5 Co 4i 7.61 .
4 N 4i 6 Co 4i 4.01 .
4 N 4i 7 Co 4i 5.16 .
4 N 4i 8 Co 4i 8.98 .
4 N 4i 9 Co 4j 9.35 .
4 N 4i 10 Co 4j 5.78 .
4 N 4i 11 Co 4j 4.02 .
4 N 4i 12 Co 4j 7.62 .
4 N 4i 13 Co 4i 1.84 .
4 N 4i 14 Co 4i 4.25 .
4 N 4i 15 Co 4i 12.53 .
4 N 4i 16 Co 4i 8.71 .
4 N 4i 17 Co 4i 7.10 .
4 N 4i 18 Co 4i 10.83 .
4 N 4i 19 Co 4i 5.69 .
4 N 4i 20 Co 4i 1.87 .
4 N 4i 21 Fe 2c 10.80 .
4 N 4i 22 Fe 2c 3.24 .
4 N 4i 23 Fe 4j 6.27 .
4 N 4i 24 Fe 4j 3.22 .
4 N 4i 25 Fe 4j 7.10 .
4 N 4i 26 Fe 4j 10.83 .
4 N 4i 27 Fe 4j 12.81 .
4 N 4i 28 Fe 4j 9.10 .
4 N 4i 29 Fe 4j 1.86 .
4 N 4i 30 Fe 4j 4.26 .
4 N 4i 31 Fe 2a 10.79 .
4 N 4i 32 Fe 2a 1.91 .
5 Co 4i 6 Co 4i 10.95 .
5 Co 4i 7 Co 4i 12.68 .
5 Co 4i 8 Co 4i 2.43 .
5 Co 4i 9 Co 4j 2.45 .
5 Co 4i 10 Co 4j 12.68 .
5 Co 4i 11 Co 4j 11.26 .
5 Co 4i 12 Co 4j 2.62 .
5 Co 4i 13 Co 4i 7.40 .
5 Co 4i 14 Co 4i 3.55 .
5 Co 4i 15 Co 4i 5.47 .
5 Co 4i 16 Co 4i 9.18 .
5 Co 4i 17 Co 4i 10.85 .
5 Co 4i 18 Co 4i 3.29 .
5 Co 4i 19 Co 4i 2.50 .
5 Co 4i 20 Co 4i 9.44 .
5 Co 4i 21 Fe 2c 7.54 .
5 Co 4i 22 Fe 2c 5.78 .
5 Co 4i 23 Fe 4j 2.51 .
5 Co 4i 24 Fe 4j 9.45 .
5 Co 4i 25 Fe 4j 11.17 .
5 Co 4i 26 Fe 4j 4.20 .
5 Co 4i 27 Fe 4j 5.48 .
5 Co 4i 28 Fe 4j 9.18 .
5 Co 4i 29 Fe 4j 7.84 .
5 Co 4i 30 Fe 4j 4.41 .
5 Co 4i 31 Fe 2a 7.07 .
5 Co 4i 32 Fe 2a 5.78 .
6 Co 4i 7 Co 4i 2.43 .
6 Co 4i 8 Co 4i 12.68 .
6 Co 4i 9 Co 4j 12.68 .
6 Co 4i 10 Co 4j 2.45 .
6 Co 4i 11 Co 4j 2.62 .
6 Co 4i 12 Co 4j 11.26 .
6 Co 4i 13 Co 4i 3.55 .
6 Co 4i 14 Co 4i 7.40 .
6 Co 4i 15 Co 4i 9.18 .
6 Co 4i 16 Co 4i 5.47 .
6 Co 4i 17 Co 4i 3.29 .
6 Co 4i 18 Co 4i 10.85 .
6 Co 4i 19 Co 4i 9.44 .
6 Co 4i 20 Co 4i 2.50 .
6 Co 4i 21 Fe 2c 7.54 .
6 Co 4i 22 Fe 2c 5.78 .
6 Co 4i 23 Fe 4j 9.45 .
6 Co 4i 24 Fe 4j 2.51 .
6 Co 4i 25 Fe 4j 4.20 .
6 Co 4i 26 Fe 4j 11.17 .
6 Co 4i 27 Fe 4j 9.18 .
6 Co 4i 28 Fe 4j 5.48 .
6 Co 4i 29 Fe 4j 4.41 .
6 Co 4i 30 Fe 4j 7.84 .
6 Co 4i 31 Fe 2a 7.07 .
6 Co 4i 32 Fe 2a 5.78 .
7 Co 4i 8 Co 4i 10.95 .
7 Co 4i 9 Co 4j 11.26 .
7 Co 4i 10 Co 4j 2.62 .
7 Co 4i 11 Co 4j 2.45 .
7 Co 4i 12 Co 4j 12.68 .
7 Co 4i 13 Co 4i 5.47 .
7 Co 4i 14 Co 4i 9.18 .
7 Co 4i 15 Co 4i 7.40 .
7 Co 4i 16 Co 4i 3.55 .
7 Co 4i 17 Co 4i 2.50 .
7 Co 4i 18 Co 4i 9.44 .
7 Co 4i 19 Co 4i 10.85 .
7 Co 4i 20 Co 4i 3.29 .
7 Co 4i 21 Fe 2c 5.78 .
7 Co 4i 22 Fe 2c 7.54 .
7 Co 4i 23 Fe 4j 11.17 .
7 Co 4i 24 Fe 4j 4.20 .
7 Co 4i 25 Fe 4j 2.51 .
7 Co 4i 26 Fe 4j 9.45 .
7 Co 4i 27 Fe 4j 7.84 .
7 Co 4i 28 Fe 4j 4.41 .
7 Co 4i 29 Fe 4j 5.48 .
7 Co 4i 30 Fe 4j 9.18 .
7 Co 4i 31 Fe 2a 5.78 .
7 Co 4i 32 Fe 2a 7.07 .
8 Co 4i 9 Co 4j 2.62 .
8 Co 4i 10 Co 4j 11.26 .
8 Co 4i 11 Co 4j 12.68 .
8 Co 4i 12 Co 4j 2.45 .
8 Co 4i 13 Co 4i 9.18 .
8 Co 4i 14 Co 4i 5.47 .
8 Co 4i 15 Co 4i 3.55 .
8 Co 4i 16 Co 4i 7.40 .
8 Co 4i 17 Co 4i 9.44 .
8 Co 4i 18 Co 4i 2.50 .
8 Co 4i 19 Co 4i 3.29 .
8 Co 4i 20 Co 4i 10.85 .
8 Co 4i 21 Fe 2c 5.78 .
8 Co 4i 22 Fe 2c 7.54 .
8 Co 4i 23 Fe 4j 4.20 .
8 Co 4i 24 Fe 4j 11.17 .
8 Co 4i 25 Fe 4j 9.45 .
8 Co 4i 26 Fe 4j 2.51 .
8 Co 4i 27 Fe 4j 4.41 .
8 Co 4i 28 Fe 4j 7.84 .
8 Co 4i 29 Fe 4j 9.18 .
8 Co 4i 30 Fe 4j 5.48 .
8 Co 4i 31 Fe 2a 5.78 .
8 Co 4i 32 Fe 2a 7.07 .
9 Co 4j 10 Co 4j 10.96 .
9 Co 4j 11 Co 4j 12.68 .
9 Co 4j 12 Co 4j 2.43 .
9 Co 4j 13 Co 4i 9.18 .
9 Co 4j 14 Co 4i 5.47 .
9 Co 4j 15 Co 4i 4.41 .
9 Co 4j 16 Co 4i 7.85 .
9 Co 4j 17 Co 4i 9.44 .
9 Co 4j 18 Co 4i 2.52 .
9 Co 4j 19 Co 4i 4.20 .
9 Co 4j 20 Co 4i 11.16 .
9 Co 4j 21 Fe 2c 5.78 .
9 Co 4j 22 Fe 2c 7.07 .
9 Co 4j 23 Fe 4j 3.28 .
9 Co 4j 24 Fe 4j 10.86 .
9 Co 4j 25 Fe 4j 9.45 .
9 Co 4j 26 Fe 4j 2.49 .
9 Co 4j 27 Fe 4j 3.56 .
9 Co 4j 28 Fe 4j 7.40 .
9 Co 4j 29 Fe 4j 9.17 .
9 Co 4j 30 Fe 4j 5.47 .
9 Co 4j 31 Fe 2a 5.79 .
9 Co 4j 32 Fe 2a 7.54 .
10 Co 4j 11 Co 4j 2.43 .
10 Co 4j 12 Co 4j 12.68 .
10 Co 4j 13 Co 4i 5.47 .
10 Co 4j 14 Co 4i 9.18 .
10 Co 4j 15 Co 4i 7.85 .
10 Co 4j 16 Co 4i 4.41 .
10 Co 4j 17 Co 4i 2.52 .
10 Co 4j 18 Co 4i 9.44 .
10 Co 4j 19 Co 4i 11.16 .
10 Co 4j 20 Co 4i 4.20 .
10 Co 4j 21 Fe 2c 5.78 .
10 Co 4j 22 Fe 2c 7.07 .
10 Co 4j 23 Fe 4j 10.86 .
10 Co 4j 24 Fe 4j 3.28 .
10 Co 4j 25 Fe 4j 2.49 .
10 Co 4j 26 Fe 4j 9.45 .
10 Co 4j 27 Fe 4j 7.40 .
10 Co 4j 28 Fe 4j 3.56 .
10 Co 4j 29 Fe 4j 5.47 .
10 Co 4j 30 Fe 4j 9.17 .
10 Co 4j 31 Fe 2a 5.79 .
10 Co 4j 32 Fe 2a 7.54 .
11 Co 4j 12 Co 4j 10.96 .
11 Co 4j 13 Co 4i 4.41 .
11 Co 4j 14 Co 4i 7.85 .
11 Co 4j 15 Co 4i 9.18 .
11 Co 4j 16 Co 4i 5.47 .
11 Co 4j 17 Co 4i 4.20 .
11 Co 4j 18 Co 4i 11.16 .
11 Co 4j 19 Co 4i 9.44 .
11 Co 4j 20 Co 4i 2.52 .
11 Co 4j 21 Fe 2c 7.07 .
11 Co 4j 22 Fe 2c 5.78 .
11 Co 4j 23 Fe 4j 9.45 .
11 Co 4j 24 Fe 4j 2.49 .
11 Co 4j 25 Fe 4j 3.28 .
11 Co 4j 26 Fe 4j 10.86 .
11 Co 4j 27 Fe 4j 9.17 .
11 Co 4j 28 Fe 4j 5.47 .
11 Co 4j 29 Fe 4j 3.56 .
11 Co 4j 30 Fe 4j 7.40 .
11 Co 4j 31 Fe 2a 7.54 .
11 Co 4j 32 Fe 2a 5.79 .
12 Co 4j 13 Co 4i 7.85 .
12 Co 4j 14 Co 4i 4.41 .
12 Co 4j 15 Co 4i 5.47 .
12 Co 4j 16 Co 4i 9.18 .
12 Co 4j 17 Co 4i 11.16 .
12 Co 4j 18 Co 4i 4.20 .
12 Co 4j 19 Co 4i 2.52 .
12 Co 4j 20 Co 4i 9.44 .
12 Co 4j 21 Fe 2c 7.07 .
12 Co 4j 22 Fe 2c 5.78 .
12 Co 4j 23 Fe 4j 2.49 .
12 Co 4j 24 Fe 4j 9.45 .
12 Co 4j 25 Fe 4j 10.86 .
12 Co 4j 26 Fe 4j 3.28 .
12 Co 4j 27 Fe 4j 5.47 .
12 Co 4j 28 Fe 4j 9.17 .
12 Co 4j 29 Fe 4j 7.40 .
12 Co 4j 30 Fe 4j 3.56 .
12 Co 4j 31 Fe 2a 7.54 .
12 Co 4j 32 Fe 2a 5.79 .
13 Co 4i 14 Co 4i 3.84 .
13 Co 4i 15 Co 4i 12.68 .
13 Co 4i 16 Co 4i 8.89 .
13 Co 4i 17 Co 4i 6.84 .
13 Co 4i 18 Co 4i 10.69 .
13 Co 4i 19 Co 4i 5.99 .
13 Co 4i 20 Co 4i 2.61 .
13 Co 4i 21 Fe 2c 10.94 .
13 Co 4i 22 Fe 2c 2.68 .
13 Co 4i 23 Fe 4j 6.01 .
13 Co 4i 24 Fe 4j 2.64 .
13 Co 4i 25 Fe 4j 7.32 .
13 Co 4i 26 Fe 4j 10.99 .
13 Co 4i 27 Fe 4j 12.68 .
13 Co 4i 28 Fe 4j 8.90 .
13 Co 4i 29 Fe 4j 2.62 .
13 Co 4i 30 Fe 4j 4.65 .
13 Co 4i 31 Fe 2a 10.62 .
13 Co 4i 32 Fe 2a 2.66 .
14 Co 4i 15 Co 4i 8.89 .
14 Co 4i 16 Co 4i 12.68 .
14 Co 4i 17 Co 4i 10.69 .
14 Co 4i 18 Co 4i 6.84 .
14 Co 4i 19 Co 4i 2.61 .
14 Co 4i 20 Co 4i 5.99 .
14 Co 4i 21 Fe 2c 10.94 .
14 Co 4i 22 Fe 2c 2.68 .
14 Co 4i 23 Fe 4j 2.64 .
14 Co 4i 24 Fe 4j 6.01 .
14 Co 4i 25 Fe 4j 10.99 .
14 Co 4i 26 Fe 4j 7.32 .
14 Co 4i 27 Fe 4j 8.90 .
14 Co 4i 28 Fe 4j 12.68 .
14 Co 4i 29 Fe 4j 4.65 .
14 Co 4i 30 Fe 4j 2.62 .
14 Co 4i 31 Fe 2a 10.62 .
14 Co 4i 32 Fe 2a 2.66 .
15 Co 4i 16 Co 4i 3.84 .
15 Co 4i 17 Co 4i 5.99 .
15 Co 4i 18 Co 4i 2.61 .
15 Co 4i 19 Co 4i 6.84 .
15 Co 4i 20 Co 4i 10.69 .
15 Co 4i 21 Fe 2c 2.68 .
15 Co 4i 22 Fe 2c 10.94 .
15 Co 4i 23 Fe 4j 7.32 .
15 Co 4i 24 Fe 4j 10.99 .
15 Co 4i 25 Fe 4j 6.01 .
15 Co 4i 26 Fe 4j 2.64 .
15 Co 4i 27 Fe 4j 2.62 .
15 Co 4i 28 Fe 4j 4.65 .
15 Co 4i 29 Fe 4j 12.68 .
15 Co 4i 30 Fe 4j 8.90 .
15 Co 4i 31 Fe 2a 2.66 .
15 Co 4i 32 Fe 2a 10.62 .
16 Co 4i 17 Co 4i 2.61 .
16 Co 4i 18 Co 4i 5.99 .
16 Co 4i 19 Co 4i 10.69 .
16 Co 4i 20 Co 4i 6.84 .
16 Co 4i 21 Fe 2c 2.68 .
16 Co 4i 22 Fe 2c 10.94 .
16 Co 4i 23 Fe 4j 10.99 .
16 Co 4i 24 Fe 4j 7.32 .
16 Co 4i 25 Fe 4j 2.64 .
16 Co 4i 26 Fe 4j 6.01 .
16 Co 4i 27 Fe 4j 4.65 .
16 Co 4i 28 Fe 4j 2.62 .
16 Co 4i 29 Fe 4j 8.90 .
16 Co 4i 30 Fe 4j 12.68 .
16 Co 4i 31 Fe 2a 2.66 .
16 Co 4i 32 Fe 2a 10.62 .
17 Co 4i 18 Co 4i 7.56 .
17 Co 4i 19 Co 4i 12.68 .
17 Co 4i 20 Co 4i 5.31 .
17 Co 4i 21 Fe 2c 4.60 .
17 Co 4i 22 Fe 2c 8.96 .
17 Co 4i 23 Fe 4j 12.68 .
17 Co 4i 24 Fe 4j 5.31 .
17 Co 4i 25 Fe 4j 2.62 .
17 Co 4i 26 Fe 4j 8.01 .
17 Co 4i 27 Fe 4j 6.00 .
17 Co 4i 28 Fe 4j 2.63 .
17 Co 4i 29 Fe 4j 7.33 .
17 Co 4i 30 Fe 4j 11.00 .
17 Co 4i 31 Fe 2a 3.78 .
17 Co 4i 32 Fe 2a 8.95 .
18 Co 4i 19 Co 4i 5.31 .
18 Co 4i 20 Co 4i 12.68 .
18 Co 4i 21 Fe 2c 4.60 .
18 Co 4i 22 Fe 2c 8.96 .
18 Co 4i 23 Fe 4j 5.31 .
18 Co 4i 24 Fe 4j 12.68 .
18 Co 4i 25 Fe 4j 8.01 .
18 Co 4i 26 Fe 4j 2.62 .
18 Co 4i 27 Fe 4j 2.63 .
18 Co 4i 28 Fe 4j 6.00 .
18 Co 4i 29 Fe 4j 11.00 .
18 Co 4i 30 Fe 4j 7.33 .
18 Co 4i 31 Fe 2a 3.78 .
18 Co 4i 32 Fe 2a 8.95 .
19 Co 4i 20 Co 4i 7.56 .
19 Co 4i 21 Fe 2c 8.96 .
19 Co 4i 22 Fe 2c 4.60 .
19 Co 4i 23 Fe 4j 2.62 .
19 Co 4i 24 Fe 4j 8.01 .
19 Co 4i 25 Fe 4j 12.68 .
19 Co 4i 26 Fe 4j 5.31 .
19 Co 4i 27 Fe 4j 7.33 .
19 Co 4i 28 Fe 4j 11.00 .
19 Co 4i 29 Fe 4j 6.00 .
19 Co 4i 30 Fe 4j 2.63 .
19 Co 4i 31 Fe 2a 8.95 .
19 Co 4i 32 Fe 2a 3.78 .
20 Co 4i 21 Fe 2c 8.96 .
20 Co 4i 22 Fe 2c 4.60 .
20 Co 4i 23 Fe 4j 8.01 .
20 Co 4i 24 Fe 4j 2.62 .
20 Co 4i 25 Fe 4j 5.31 .
20 Co 4i 26 Fe 4j 12.68 .
20 Co 4i 27 Fe 4j 11.00 .
20 Co 4i 28 Fe 4j 7.33 .
20 Co 4i 29 Fe 4j 2.63 .
20 Co 4i 30 Fe 4j 6.00 .
20 Co 4i 31 Fe 2a 8.95 .
20 Co 4i 32 Fe 2a 3.78 .
21 Fe 2c 22 Fe 2c 12.68 .
21 Fe 2c 23 Fe 4j 8.95 .
21 Fe 2c 24 Fe 4j 8.95 .
21 Fe 2c 25 Fe 4j 3.79 .
21 Fe 2c 26 Fe 4j 3.79 .
21 Fe 2c 27 Fe 4j 2.66 .
21 Fe 2c 28 Fe 4j 2.66 .
21 Fe 2c 29 Fe 4j 10.63 .
21 Fe 2c 30 Fe 4j 10.63 .
21 Fe 2c 31 Fe 2a 2.62 .
21 Fe 2c 32 Fe 2a 12.68 .
22 Fe 2c 23 Fe 4j 3.79 .
22 Fe 2c 24 Fe 4j 3.79 .
22 Fe 2c 25 Fe 4j 8.95 .
22 Fe 2c 26 Fe 4j 8.95 .
22 Fe 2c 27 Fe 4j 10.63 .
22 Fe 2c 28 Fe 4j 10.63 .
22 Fe 2c 29 Fe 4j 2.66 .
22 Fe 2c 30 Fe 4j 2.66 .
22 Fe 2c 31 Fe 2a 12.68 .
22 Fe 2c 32 Fe 2a 2.62 .
23 Fe 4j 24 Fe 4j 7.58 .
23 Fe 4j 25 Fe 4j 12.68 .
23 Fe 4j 26 Fe 4j 5.30 .
23 Fe 4j 27 Fe 4j 6.84 .
23 Fe 4j 28 Fe 4j 10.68 .
23 Fe 4j 29 Fe 4j 6.00 .
23 Fe 4j 30 Fe 4j 2.62 .
23 Fe 4j 31 Fe 2a 8.95 .
23 Fe 4j 32 Fe 2a 4.60 .
24 Fe 4j 25 Fe 4j 5.30 .
24 Fe 4j 26 Fe 4j 12.68 .
24 Fe 4j 27 Fe 4j 10.68 .
24 Fe 4j 28 Fe 4j 6.84 .
24 Fe 4j 29 Fe 4j 2.62 .
24 Fe 4j 30 Fe 4j 6.00 .
24 Fe 4j 31 Fe 2a 8.95 .
24 Fe 4j 32 Fe 2a 4.60 .
25 Fe 4j 26 Fe 4j 7.58 .
25 Fe 4j 27 Fe 4j 6.00 .
25 Fe 4j 28 Fe 4j 2.62 .
25 Fe 4j 29 Fe 4j 6.84 .
25 Fe 4j 30 Fe 4j 10.68 .
25 Fe 4j 31 Fe 2a 4.60 .
25 Fe 4j 32 Fe 2a 8.95 .
26 Fe 4j 27 Fe 4j 2.62 .
26 Fe 4j 28 Fe 4j 6.00 .
26 Fe 4j 29 Fe 4j 10.68 .
26 Fe 4j 30 Fe 4j 6.84 .
26 Fe 4j 31 Fe 2a 4.60 .
26 Fe 4j 32 Fe 2a 8.95 .
27 Fe 4j 28 Fe 4j 3.84 .
27 Fe 4j 29 Fe 4j 12.68 .
27 Fe 4j 30 Fe 4j 8.90 .
27 Fe 4j 31 Fe 2a 2.67 .
27 Fe 4j 32 Fe 2a 10.94 .
28 Fe 4j 29 Fe 4j 8.90 .
28 Fe 4j 30 Fe 4j 12.68 .
28 Fe 4j 31 Fe 2a 2.67 .
28 Fe 4j 32 Fe 2a 10.94 .
29 Fe 4j 30 Fe 4j 3.84 .
29 Fe 4j 31 Fe 2a 10.94 .
29 Fe 4j 32 Fe 2a 2.67 .
30 Fe 4j 31 Fe 2a 10.94 .
30 Fe 4j 32 Fe 2a 2.67 .
31 Fe 2a 32 Fe 2a 12.68 .
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) = (16, 2, 16) 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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: