Material:

Fe3Co4N

ID:

MMD-369

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)

24.8147

b (Å)

3.6790

c (Å)

3.6810

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

336.051

Density (g/cm3)

8.248

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-0.2 meV/atom

Formation energy above hull

67.2 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

49.54 μB/cell

Averaged magnetic moment

1.55 μB/atom

Magnetic polarization, Js = μ0Ms

1.72 T (= 1368.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.67 MJ/m3 (= -1.41 meV/cell)

Magnetic anisotropy constant, Kb-c

0.20 MJ/m3 (= 0.42 meV/cell)

Magnetic anisotropy constant, Kb-a

0.87 MJ/m3 (= 1.83 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.54

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.076110 0.000000 0.000000 0.02 . .
2 N 4i 0.923890 0.000000 0.000000 0.02 . .
3 N 4i 0.576110 0.500000 0.000000 0.02 . .
4 N 4i 0.423890 0.500000 0.000000 0.02 . .
5 Co 4i 0.716410 0.000000 0.000000 1.61 . .
6 Co 4i 0.283590 0.000000 0.000000 1.61 . .
7 Co 4i 0.216410 0.500000 0.000000 1.61 . .
8 Co 4i 0.783590 0.500000 0.000000 1.61 . .
9 Co 4j 0.783890 0.000000 0.500000 1.65 . .
10 Co 4j 0.216110 0.000000 0.500000 1.65 . .
11 Co 4j 0.283890 0.500000 0.500000 1.65 . .
12 Co 4j 0.716110 0.500000 0.500000 1.65 . .
13 Co 4i 0.425750 0.000000 0.000000 0.91 . .
14 Co 4i 0.574250 0.000000 0.000000 0.91 . .
15 Co 4i 0.925750 0.500000 0.000000 0.91 . .
16 Co 4i 0.074250 0.500000 0.000000 0.91 . .
17 Co 4i 0.151210 0.000000 0.000000 1.24 . .
18 Co 4i 0.848790 0.000000 0.000000 1.24 . .
19 Co 4i 0.651210 0.500000 0.000000 1.24 . .
20 Co 4i 0.348790 0.500000 0.000000 1.24 . .
21 Fe 2c 0.500000 0.000000 0.500000 2.68 . .
22 Fe 2c 0.000000 0.500000 0.500000 2.68 . .
23 Fe 4j 0.651560 0.000000 0.500000 2.54 . .
24 Fe 4j 0.348440 0.000000 0.500000 2.54 . .
25 Fe 4j 0.151560 0.500000 0.500000 2.54 . .
26 Fe 4j 0.848440 0.500000 0.500000 2.54 . .
27 Fe 4j 0.925940 0.000000 0.500000 1.60 . .
28 Fe 4j 0.074060 0.000000 0.500000 1.60 . .
29 Fe 4j 0.425940 0.500000 0.500000 1.60 . .
30 Fe 4j 0.574060 0.500000 0.500000 1.60 . .
31 Fe 2a 0.000000 0.000000 0.000000 1.75 . .
32 Fe 2a 0.500000 0.500000 0.000000 1.75 . .
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 3.78 .
1 N 4i 3 N 4i 12.54 .
1 N 4i 4 N 4i 8.82 .
1 N 4i 5 Co 4i 8.93 .
1 N 4i 6 Co 4i 5.15 .
1 N 4i 7 Co 4i 3.94 .
1 N 4i 8 Co 4i 7.49 .
1 N 4i 9 Co 4j 7.48 .
1 N 4i 10 Co 4j 3.93 .
1 N 4i 11 Co 4j 5.78 .
1 N 4i 12 Co 4j 9.30 .
1 N 4i 13 Co 4i 8.68 .
1 N 4i 14 Co 4i 12.36 .
1 N 4i 15 Co 4i 4.16 .
1 N 4i 16 Co 4i 1.84 .
1 N 4i 17 Co 4i 1.86 .
1 N 4i 18 Co 4i 5.64 .
1 N 4i 19 Co 4i 10.70 .
1 N 4i 20 Co 4i 7.01 .
1 N 4i 21 Fe 2c 10.68 .
1 N 4i 22 Fe 2c 3.22 .
1 N 4i 23 Fe 4j 10.69 .
1 N 4i 24 Fe 4j 7.00 .
1 N 4i 25 Fe 4j 3.21 .
1 N 4i 26 Fe 4j 6.22 .
1 N 4i 27 Fe 4j 4.16 .
1 N 4i 28 Fe 4j 1.84 .
1 N 4i 29 Fe 4j 9.06 .
1 N 4i 30 Fe 4j 12.63 .
1 N 4i 31 Fe 2a 1.89 .
1 N 4i 32 Fe 2a 10.68 .
2 N 4i 3 N 4i 8.82 .
2 N 4i 4 N 4i 12.54 .
2 N 4i 5 Co 4i 5.15 .
2 N 4i 6 Co 4i 8.93 .
2 N 4i 7 Co 4i 7.49 .
2 N 4i 8 Co 4i 3.94 .
2 N 4i 9 Co 4j 3.93 .
2 N 4i 10 Co 4j 7.48 .
2 N 4i 11 Co 4j 9.30 .
2 N 4i 12 Co 4j 5.78 .
2 N 4i 13 Co 4i 12.36 .
2 N 4i 14 Co 4i 8.68 .
2 N 4i 15 Co 4i 1.84 .
2 N 4i 16 Co 4i 4.16 .
2 N 4i 17 Co 4i 5.64 .
2 N 4i 18 Co 4i 1.86 .
2 N 4i 19 Co 4i 7.01 .
2 N 4i 20 Co 4i 10.70 .
2 N 4i 21 Fe 2c 10.68 .
2 N 4i 22 Fe 2c 3.22 .
2 N 4i 23 Fe 4j 7.00 .
2 N 4i 24 Fe 4j 10.69 .
2 N 4i 25 Fe 4j 6.22 .
2 N 4i 26 Fe 4j 3.21 .
2 N 4i 27 Fe 4j 1.84 .
2 N 4i 28 Fe 4j 4.16 .
2 N 4i 29 Fe 4j 12.63 .
2 N 4i 30 Fe 4j 9.06 .
2 N 4i 31 Fe 2a 1.89 .
2 N 4i 32 Fe 2a 10.68 .
3 N 4i 4 N 4i 3.78 .
3 N 4i 5 Co 4i 3.94 .
3 N 4i 6 Co 4i 7.49 .
3 N 4i 7 Co 4i 8.93 .
3 N 4i 8 Co 4i 5.15 .
3 N 4i 9 Co 4j 5.78 .
3 N 4i 10 Co 4j 9.30 .
3 N 4i 11 Co 4j 7.48 .
3 N 4i 12 Co 4j 3.93 .
3 N 4i 13 Co 4i 4.16 .
3 N 4i 14 Co 4i 1.84 .
3 N 4i 15 Co 4i 8.68 .
3 N 4i 16 Co 4i 12.36 .
3 N 4i 17 Co 4i 10.70 .
3 N 4i 18 Co 4i 7.01 .
3 N 4i 19 Co 4i 1.86 .
3 N 4i 20 Co 4i 5.64 .
3 N 4i 21 Fe 2c 3.22 .
3 N 4i 22 Fe 2c 10.68 .
3 N 4i 23 Fe 4j 3.21 .
3 N 4i 24 Fe 4j 6.22 .
3 N 4i 25 Fe 4j 10.69 .
3 N 4i 26 Fe 4j 7.00 .
3 N 4i 27 Fe 4j 9.06 .
3 N 4i 28 Fe 4j 12.63 .
3 N 4i 29 Fe 4j 4.16 .
3 N 4i 30 Fe 4j 1.84 .
3 N 4i 31 Fe 2a 10.68 .
3 N 4i 32 Fe 2a 1.89 .
4 N 4i 5 Co 4i 7.49 .
4 N 4i 6 Co 4i 3.94 .
4 N 4i 7 Co 4i 5.15 .
4 N 4i 8 Co 4i 8.93 .
4 N 4i 9 Co 4j 9.30 .
4 N 4i 10 Co 4j 5.78 .
4 N 4i 11 Co 4j 3.93 .
4 N 4i 12 Co 4j 7.48 .
4 N 4i 13 Co 4i 1.84 .
4 N 4i 14 Co 4i 4.16 .
4 N 4i 15 Co 4i 12.36 .
4 N 4i 16 Co 4i 8.68 .
4 N 4i 17 Co 4i 7.01 .
4 N 4i 18 Co 4i 10.70 .
4 N 4i 19 Co 4i 5.64 .
4 N 4i 20 Co 4i 1.86 .
4 N 4i 21 Fe 2c 3.22 .
4 N 4i 22 Fe 2c 10.68 .
4 N 4i 23 Fe 4j 6.22 .
4 N 4i 24 Fe 4j 3.21 .
4 N 4i 25 Fe 4j 7.00 .
4 N 4i 26 Fe 4j 10.69 .
4 N 4i 27 Fe 4j 12.63 .
4 N 4i 28 Fe 4j 9.06 .
4 N 4i 29 Fe 4j 1.84 .
4 N 4i 30 Fe 4j 4.16 .
4 N 4i 31 Fe 2a 10.68 .
4 N 4i 32 Fe 2a 1.89 .
5 Co 4i 6 Co 4i 10.74 .
5 Co 4i 7 Co 4i 12.54 .
5 Co 4i 8 Co 4i 2.48 .
5 Co 4i 9 Co 4j 2.49 .
5 Co 4i 10 Co 4j 12.54 .
5 Co 4i 11 Co 4j 11.04 .
5 Co 4i 12 Co 4j 2.60 .
5 Co 4i 13 Co 4i 7.21 .
5 Co 4i 14 Co 4i 3.53 .
5 Co 4i 15 Co 4i 5.51 .
5 Co 4i 16 Co 4i 9.07 .
5 Co 4i 17 Co 4i 10.79 .
5 Co 4i 18 Co 4i 3.28 .
5 Co 4i 19 Co 4i 2.45 .
5 Co 4i 20 Co 4i 9.31 .
5 Co 4i 21 Fe 2c 5.68 .
5 Co 4i 22 Fe 2c 7.50 .
5 Co 4i 23 Fe 4j 2.44 .
5 Co 4i 24 Fe 4j 9.31 .
5 Co 4i 25 Fe 4j 11.11 .
5 Co 4i 26 Fe 4j 4.18 .
5 Co 4i 27 Fe 4j 5.52 .
5 Co 4i 28 Fe 4j 9.06 .
5 Co 4i 29 Fe 4j 7.66 .
5 Co 4i 30 Fe 4j 4.39 .
5 Co 4i 31 Fe 2a 7.04 .
5 Co 4i 32 Fe 2a 5.68 .
6 Co 4i 7 Co 4i 2.48 .
6 Co 4i 8 Co 4i 12.54 .
6 Co 4i 9 Co 4j 12.54 .
6 Co 4i 10 Co 4j 2.49 .
6 Co 4i 11 Co 4j 2.60 .
6 Co 4i 12 Co 4j 11.04 .
6 Co 4i 13 Co 4i 3.53 .
6 Co 4i 14 Co 4i 7.21 .
6 Co 4i 15 Co 4i 9.07 .
6 Co 4i 16 Co 4i 5.51 .
6 Co 4i 17 Co 4i 3.28 .
6 Co 4i 18 Co 4i 10.79 .
6 Co 4i 19 Co 4i 9.31 .
6 Co 4i 20 Co 4i 2.45 .
6 Co 4i 21 Fe 2c 5.68 .
6 Co 4i 22 Fe 2c 7.50 .
6 Co 4i 23 Fe 4j 9.31 .
6 Co 4i 24 Fe 4j 2.44 .
6 Co 4i 25 Fe 4j 4.18 .
6 Co 4i 26 Fe 4j 11.11 .
6 Co 4i 27 Fe 4j 9.06 .
6 Co 4i 28 Fe 4j 5.52 .
6 Co 4i 29 Fe 4j 4.39 .
6 Co 4i 30 Fe 4j 7.66 .
6 Co 4i 31 Fe 2a 7.04 .
6 Co 4i 32 Fe 2a 5.68 .
7 Co 4i 8 Co 4i 10.74 .
7 Co 4i 9 Co 4j 11.04 .
7 Co 4i 10 Co 4j 2.60 .
7 Co 4i 11 Co 4j 2.49 .
7 Co 4i 12 Co 4j 12.54 .
7 Co 4i 13 Co 4i 5.51 .
7 Co 4i 14 Co 4i 9.07 .
7 Co 4i 15 Co 4i 7.21 .
7 Co 4i 16 Co 4i 3.53 .
7 Co 4i 17 Co 4i 2.45 .
7 Co 4i 18 Co 4i 9.31 .
7 Co 4i 19 Co 4i 10.79 .
7 Co 4i 20 Co 4i 3.28 .
7 Co 4i 21 Fe 2c 7.50 .
7 Co 4i 22 Fe 2c 5.68 .
7 Co 4i 23 Fe 4j 11.11 .
7 Co 4i 24 Fe 4j 4.18 .
7 Co 4i 25 Fe 4j 2.44 .
7 Co 4i 26 Fe 4j 9.31 .
7 Co 4i 27 Fe 4j 7.66 .
7 Co 4i 28 Fe 4j 4.39 .
7 Co 4i 29 Fe 4j 5.52 .
7 Co 4i 30 Fe 4j 9.06 .
7 Co 4i 31 Fe 2a 5.68 .
7 Co 4i 32 Fe 2a 7.04 .
8 Co 4i 9 Co 4j 2.60 .
8 Co 4i 10 Co 4j 11.04 .
8 Co 4i 11 Co 4j 12.54 .
8 Co 4i 12 Co 4j 2.49 .
8 Co 4i 13 Co 4i 9.07 .
8 Co 4i 14 Co 4i 5.51 .
8 Co 4i 15 Co 4i 3.53 .
8 Co 4i 16 Co 4i 7.21 .
8 Co 4i 17 Co 4i 9.31 .
8 Co 4i 18 Co 4i 2.45 .
8 Co 4i 19 Co 4i 3.28 .
8 Co 4i 20 Co 4i 10.79 .
8 Co 4i 21 Fe 2c 7.50 .
8 Co 4i 22 Fe 2c 5.68 .
8 Co 4i 23 Fe 4j 4.18 .
8 Co 4i 24 Fe 4j 11.11 .
8 Co 4i 25 Fe 4j 9.31 .
8 Co 4i 26 Fe 4j 2.44 .
8 Co 4i 27 Fe 4j 4.39 .
8 Co 4i 28 Fe 4j 7.66 .
8 Co 4i 29 Fe 4j 9.06 .
8 Co 4i 30 Fe 4j 5.52 .
8 Co 4i 31 Fe 2a 5.68 .
8 Co 4i 32 Fe 2a 7.04 .
9 Co 4j 10 Co 4j 10.73 .
9 Co 4j 11 Co 4j 12.54 .
9 Co 4j 12 Co 4j 2.49 .
9 Co 4j 13 Co 4i 9.08 .
9 Co 4j 14 Co 4i 5.52 .
9 Co 4j 15 Co 4i 4.38 .
9 Co 4j 16 Co 4i 7.66 .
9 Co 4j 17 Co 4i 9.30 .
9 Co 4j 18 Co 4i 2.45 .
9 Co 4j 19 Co 4i 4.20 .
9 Co 4j 20 Co 4i 11.11 .
9 Co 4j 21 Fe 2c 7.04 .
9 Co 4j 22 Fe 2c 5.67 .
9 Co 4j 23 Fe 4j 3.28 .
9 Co 4j 24 Fe 4j 10.81 .
9 Co 4j 25 Fe 4j 9.31 .
9 Co 4j 26 Fe 4j 2.44 .
9 Co 4j 27 Fe 4j 3.52 .
9 Co 4j 28 Fe 4j 7.20 .
9 Co 4j 29 Fe 4j 9.07 .
9 Co 4j 30 Fe 4j 5.52 .
9 Co 4j 31 Fe 2a 5.67 .
9 Co 4j 32 Fe 2a 7.51 .
10 Co 4j 11 Co 4j 2.49 .
10 Co 4j 12 Co 4j 12.54 .
10 Co 4j 13 Co 4i 5.52 .
10 Co 4j 14 Co 4i 9.08 .
10 Co 4j 15 Co 4i 7.66 .
10 Co 4j 16 Co 4i 4.38 .
10 Co 4j 17 Co 4i 2.45 .
10 Co 4j 18 Co 4i 9.30 .
10 Co 4j 19 Co 4i 11.11 .
10 Co 4j 20 Co 4i 4.20 .
10 Co 4j 21 Fe 2c 7.04 .
10 Co 4j 22 Fe 2c 5.67 .
10 Co 4j 23 Fe 4j 10.81 .
10 Co 4j 24 Fe 4j 3.28 .
10 Co 4j 25 Fe 4j 2.44 .
10 Co 4j 26 Fe 4j 9.31 .
10 Co 4j 27 Fe 4j 7.20 .
10 Co 4j 28 Fe 4j 3.52 .
10 Co 4j 29 Fe 4j 5.52 .
10 Co 4j 30 Fe 4j 9.07 .
10 Co 4j 31 Fe 2a 5.67 .
10 Co 4j 32 Fe 2a 7.51 .
11 Co 4j 12 Co 4j 10.73 .
11 Co 4j 13 Co 4i 4.38 .
11 Co 4j 14 Co 4i 7.66 .
11 Co 4j 15 Co 4i 9.08 .
11 Co 4j 16 Co 4i 5.52 .
11 Co 4j 17 Co 4i 4.20 .
11 Co 4j 18 Co 4i 11.11 .
11 Co 4j 19 Co 4i 9.30 .
11 Co 4j 20 Co 4i 2.45 .
11 Co 4j 21 Fe 2c 5.67 .
11 Co 4j 22 Fe 2c 7.04 .
11 Co 4j 23 Fe 4j 9.31 .
11 Co 4j 24 Fe 4j 2.44 .
11 Co 4j 25 Fe 4j 3.28 .
11 Co 4j 26 Fe 4j 10.81 .
11 Co 4j 27 Fe 4j 9.07 .
11 Co 4j 28 Fe 4j 5.52 .
11 Co 4j 29 Fe 4j 3.52 .
11 Co 4j 30 Fe 4j 7.20 .
11 Co 4j 31 Fe 2a 7.51 .
11 Co 4j 32 Fe 2a 5.67 .
12 Co 4j 13 Co 4i 7.66 .
12 Co 4j 14 Co 4i 4.38 .
12 Co 4j 15 Co 4i 5.52 .
12 Co 4j 16 Co 4i 9.08 .
12 Co 4j 17 Co 4i 11.11 .
12 Co 4j 18 Co 4i 4.20 .
12 Co 4j 19 Co 4i 2.45 .
12 Co 4j 20 Co 4i 9.30 .
12 Co 4j 21 Fe 2c 5.67 .
12 Co 4j 22 Fe 2c 7.04 .
12 Co 4j 23 Fe 4j 2.44 .
12 Co 4j 24 Fe 4j 9.31 .
12 Co 4j 25 Fe 4j 10.81 .
12 Co 4j 26 Fe 4j 3.28 .
12 Co 4j 27 Fe 4j 5.52 .
12 Co 4j 28 Fe 4j 9.07 .
12 Co 4j 29 Fe 4j 7.20 .
12 Co 4j 30 Fe 4j 3.52 .
12 Co 4j 31 Fe 2a 7.51 .
12 Co 4j 32 Fe 2a 5.67 .
13 Co 4i 14 Co 4i 3.68 .
13 Co 4i 15 Co 4i 12.54 .
13 Co 4i 16 Co 4i 8.91 .
13 Co 4i 17 Co 4i 6.81 .
13 Co 4i 18 Co 4i 10.50 .
13 Co 4i 19 Co 4i 5.89 .
13 Co 4i 20 Co 4i 2.65 .
13 Co 4i 21 Fe 2c 2.60 .
13 Co 4i 22 Fe 2c 10.88 .
13 Co 4i 23 Fe 4j 5.90 .
13 Co 4i 24 Fe 4j 2.66 .
13 Co 4i 25 Fe 4j 7.28 .
13 Co 4i 26 Fe 4j 10.81 .
13 Co 4i 27 Fe 4j 12.54 .
13 Co 4i 28 Fe 4j 8.92 .
13 Co 4i 29 Fe 4j 2.60 .
13 Co 4i 30 Fe 4j 4.51 .
13 Co 4i 31 Fe 2a 10.56 .
13 Co 4i 32 Fe 2a 2.60 .
14 Co 4i 15 Co 4i 8.91 .
14 Co 4i 16 Co 4i 12.54 .
14 Co 4i 17 Co 4i 10.50 .
14 Co 4i 18 Co 4i 6.81 .
14 Co 4i 19 Co 4i 2.65 .
14 Co 4i 20 Co 4i 5.89 .
14 Co 4i 21 Fe 2c 2.60 .
14 Co 4i 22 Fe 2c 10.88 .
14 Co 4i 23 Fe 4j 2.66 .
14 Co 4i 24 Fe 4j 5.90 .
14 Co 4i 25 Fe 4j 10.81 .
14 Co 4i 26 Fe 4j 7.28 .
14 Co 4i 27 Fe 4j 8.92 .
14 Co 4i 28 Fe 4j 12.54 .
14 Co 4i 29 Fe 4j 4.51 .
14 Co 4i 30 Fe 4j 2.60 .
14 Co 4i 31 Fe 2a 10.56 .
14 Co 4i 32 Fe 2a 2.60 .
15 Co 4i 16 Co 4i 3.68 .
15 Co 4i 17 Co 4i 5.89 .
15 Co 4i 18 Co 4i 2.65 .
15 Co 4i 19 Co 4i 6.81 .
15 Co 4i 20 Co 4i 10.50 .
15 Co 4i 21 Fe 2c 10.88 .
15 Co 4i 22 Fe 2c 2.60 .
15 Co 4i 23 Fe 4j 7.28 .
15 Co 4i 24 Fe 4j 10.81 .
15 Co 4i 25 Fe 4j 5.90 .
15 Co 4i 26 Fe 4j 2.66 .
15 Co 4i 27 Fe 4j 2.60 .
15 Co 4i 28 Fe 4j 4.51 .
15 Co 4i 29 Fe 4j 12.54 .
15 Co 4i 30 Fe 4j 8.92 .
15 Co 4i 31 Fe 2a 2.60 .
15 Co 4i 32 Fe 2a 10.56 .
16 Co 4i 17 Co 4i 2.65 .
16 Co 4i 18 Co 4i 5.89 .
16 Co 4i 19 Co 4i 10.50 .
16 Co 4i 20 Co 4i 6.81 .
16 Co 4i 21 Fe 2c 10.88 .
16 Co 4i 22 Fe 2c 2.60 .
16 Co 4i 23 Fe 4j 10.81 .
16 Co 4i 24 Fe 4j 7.28 .
16 Co 4i 25 Fe 4j 2.66 .
16 Co 4i 26 Fe 4j 5.90 .
16 Co 4i 27 Fe 4j 4.51 .
16 Co 4i 28 Fe 4j 2.60 .
16 Co 4i 29 Fe 4j 8.92 .
16 Co 4i 30 Fe 4j 12.54 .
16 Co 4i 31 Fe 2a 2.60 .
16 Co 4i 32 Fe 2a 10.56 .
17 Co 4i 18 Co 4i 7.50 .
17 Co 4i 19 Co 4i 12.54 .
17 Co 4i 20 Co 4i 5.24 .
17 Co 4i 21 Fe 2c 8.85 .
17 Co 4i 22 Fe 2c 4.57 .
17 Co 4i 23 Fe 4j 12.53 .
17 Co 4i 24 Fe 4j 5.23 .
17 Co 4i 25 Fe 4j 2.60 .
17 Co 4i 26 Fe 4j 7.95 .
17 Co 4i 27 Fe 4j 5.89 .
17 Co 4i 28 Fe 4j 2.66 .
17 Co 4i 29 Fe 4j 7.30 .
17 Co 4i 30 Fe 4j 10.81 .
17 Co 4i 31 Fe 2a 3.75 .
17 Co 4i 32 Fe 2a 8.85 .
18 Co 4i 19 Co 4i 5.24 .
18 Co 4i 20 Co 4i 12.54 .
18 Co 4i 21 Fe 2c 8.85 .
18 Co 4i 22 Fe 2c 4.57 .
18 Co 4i 23 Fe 4j 5.23 .
18 Co 4i 24 Fe 4j 12.53 .
18 Co 4i 25 Fe 4j 7.95 .
18 Co 4i 26 Fe 4j 2.60 .
18 Co 4i 27 Fe 4j 2.66 .
18 Co 4i 28 Fe 4j 5.89 .
18 Co 4i 29 Fe 4j 10.81 .
18 Co 4i 30 Fe 4j 7.30 .
18 Co 4i 31 Fe 2a 3.75 .
18 Co 4i 32 Fe 2a 8.85 .
19 Co 4i 20 Co 4i 7.50 .
19 Co 4i 21 Fe 2c 4.57 .
19 Co 4i 22 Fe 2c 8.85 .
19 Co 4i 23 Fe 4j 2.60 .
19 Co 4i 24 Fe 4j 7.95 .
19 Co 4i 25 Fe 4j 12.53 .
19 Co 4i 26 Fe 4j 5.23 .
19 Co 4i 27 Fe 4j 7.30 .
19 Co 4i 28 Fe 4j 10.81 .
19 Co 4i 29 Fe 4j 5.89 .
19 Co 4i 30 Fe 4j 2.66 .
19 Co 4i 31 Fe 2a 8.85 .
19 Co 4i 32 Fe 2a 3.75 .
20 Co 4i 21 Fe 2c 4.57 .
20 Co 4i 22 Fe 2c 8.85 .
20 Co 4i 23 Fe 4j 7.95 .
20 Co 4i 24 Fe 4j 2.60 .
20 Co 4i 25 Fe 4j 5.23 .
20 Co 4i 26 Fe 4j 12.53 .
20 Co 4i 27 Fe 4j 10.81 .
20 Co 4i 28 Fe 4j 7.30 .
20 Co 4i 29 Fe 4j 2.66 .
20 Co 4i 30 Fe 4j 5.89 .
20 Co 4i 31 Fe 2a 8.85 .
20 Co 4i 32 Fe 2a 3.75 .
21 Fe 2c 22 Fe 2c 12.54 .
21 Fe 2c 23 Fe 4j 3.76 .
21 Fe 2c 24 Fe 4j 3.76 .
21 Fe 2c 25 Fe 4j 8.84 .
21 Fe 2c 26 Fe 4j 8.84 .
21 Fe 2c 27 Fe 4j 10.57 .
21 Fe 2c 28 Fe 4j 10.57 .
21 Fe 2c 29 Fe 4j 2.60 .
21 Fe 2c 30 Fe 4j 2.60 .
21 Fe 2c 31 Fe 2a 12.54 .
21 Fe 2c 32 Fe 2a 2.60 .
22 Fe 2c 23 Fe 4j 8.84 .
22 Fe 2c 24 Fe 4j 8.84 .
22 Fe 2c 25 Fe 4j 3.76 .
22 Fe 2c 26 Fe 4j 3.76 .
22 Fe 2c 27 Fe 4j 2.60 .
22 Fe 2c 28 Fe 4j 2.60 .
22 Fe 2c 29 Fe 4j 10.57 .
22 Fe 2c 30 Fe 4j 10.57 .
22 Fe 2c 31 Fe 2a 2.60 .
22 Fe 2c 32 Fe 2a 12.54 .
23 Fe 4j 24 Fe 4j 7.52 .
23 Fe 4j 25 Fe 4j 12.54 .
23 Fe 4j 26 Fe 4j 5.22 .
23 Fe 4j 27 Fe 4j 6.81 .
23 Fe 4j 28 Fe 4j 10.48 .
23 Fe 4j 29 Fe 4j 5.89 .
23 Fe 4j 30 Fe 4j 2.66 .
23 Fe 4j 31 Fe 2a 8.84 .
23 Fe 4j 32 Fe 2a 4.57 .
24 Fe 4j 25 Fe 4j 5.22 .
24 Fe 4j 26 Fe 4j 12.54 .
24 Fe 4j 27 Fe 4j 10.48 .
24 Fe 4j 28 Fe 4j 6.81 .
24 Fe 4j 29 Fe 4j 2.66 .
24 Fe 4j 30 Fe 4j 5.89 .
24 Fe 4j 31 Fe 2a 8.84 .
24 Fe 4j 32 Fe 2a 4.57 .
25 Fe 4j 26 Fe 4j 7.52 .
25 Fe 4j 27 Fe 4j 5.89 .
25 Fe 4j 28 Fe 4j 2.66 .
25 Fe 4j 29 Fe 4j 6.81 .
25 Fe 4j 30 Fe 4j 10.48 .
25 Fe 4j 31 Fe 2a 4.57 .
25 Fe 4j 32 Fe 2a 8.84 .
26 Fe 4j 27 Fe 4j 2.66 .
26 Fe 4j 28 Fe 4j 5.89 .
26 Fe 4j 29 Fe 4j 10.48 .
26 Fe 4j 30 Fe 4j 6.81 .
26 Fe 4j 31 Fe 2a 4.57 .
26 Fe 4j 32 Fe 2a 8.84 .
27 Fe 4j 28 Fe 4j 3.68 .
27 Fe 4j 29 Fe 4j 12.54 .
27 Fe 4j 30 Fe 4j 8.92 .
27 Fe 4j 31 Fe 2a 2.60 .
27 Fe 4j 32 Fe 2a 10.89 .
28 Fe 4j 29 Fe 4j 8.92 .
28 Fe 4j 30 Fe 4j 12.54 .
28 Fe 4j 31 Fe 2a 2.60 .
28 Fe 4j 32 Fe 2a 10.89 .
29 Fe 4j 30 Fe 4j 3.68 .
29 Fe 4j 31 Fe 2a 10.89 .
29 Fe 4j 32 Fe 2a 2.60 .
30 Fe 4j 31 Fe 2a 10.89 .
30 Fe 4j 32 Fe 2a 2.60 .
31 Fe 2a 32 Fe 2a 12.54 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

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