Material:

Fe2Co5N

ID:

MMD-470

Explore database:

Compounds with the same formula: Fe2Co5N (3 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

Fe2Co5N

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)

3.6810

b (Å)

25.2738

c (Å)

3.6780

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

342.174

Density (g/cm3)

8.160

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-6.5 meV/atom

Formation energy above hull

43.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2Co5N

3 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

51.01 μB/cell

Averaged magnetic moment

1.59 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.08 MJ/m3 (= 0.18 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.16 MJ/m3 (= -0.35 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.24 MJ/m3 (= -0.52 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.18

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 0.075800 0.000000 0.08 . .
2 N 4i 0.000000 0.924200 0.000000 0.08 . .
3 N 4i 0.500000 0.575800 0.000000 0.08 . .
4 N 4i 0.500000 0.424200 0.000000 0.08 . .
5 Co 4i 0.000000 0.717940 0.000000 1.64 . .
6 Co 4i 0.000000 0.282060 0.000000 1.64 . .
7 Co 4i 0.500000 0.217940 0.000000 1.64 . .
8 Co 4i 0.500000 0.782060 0.000000 1.64 . .
9 Co 4j 0.000000 0.781670 0.500000 1.67 . .
10 Co 4j 0.000000 0.218330 0.500000 1.67 . .
11 Co 4j 0.500000 0.281670 0.500000 1.67 . .
12 Co 4j 0.500000 0.718330 0.500000 1.67 . .
13 Co 4i 0.000000 0.424250 0.000000 1.18 . .
14 Co 4i 0.000000 0.575750 0.000000 1.18 . .
15 Co 4i 0.500000 0.924250 0.000000 1.18 . .
16 Co 4i 0.500000 0.075750 0.000000 1.18 . .
17 Co 4i 0.000000 0.149720 0.000000 1.38 . .
18 Co 4i 0.000000 0.850280 0.000000 1.38 . .
19 Co 4i 0.500000 0.649720 0.000000 1.38 . .
20 Co 4i 0.500000 0.350280 0.000000 1.38 . .
21 Co 4j 0.000000 0.924590 0.500000 1.18 . .
22 Co 4j 0.000000 0.075410 0.500000 1.18 . .
23 Co 4j 0.500000 0.424590 0.500000 1.18 . .
24 Co 4j 0.500000 0.575410 0.500000 1.18 . .
25 Fe 2c 0.500000 0.000000 0.500000 2.78 . .
26 Fe 2c 0.000000 0.500000 0.500000 2.78 . .
27 Fe 4j 0.000000 0.651390 0.500000 2.67 . .
28 Fe 4j 0.000000 0.348610 0.500000 2.67 . .
29 Fe 4j 0.500000 0.151390 0.500000 2.67 . .
30 Fe 4j 0.500000 0.848610 0.500000 2.67 . .
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 3.83 .
1 N 4i 3 N 4i 12.77 .
1 N 4i 4 N 4i 9.00 .
1 N 4i 5 Co 4i 9.04 .
1 N 4i 6 Co 4i 5.21 .
1 N 4i 7 Co 4i 4.04 .
1 N 4i 8 Co 4i 7.65 .
1 N 4i 9 Co 4j 7.66 .
1 N 4i 10 Co 4j 4.04 .
1 N 4i 11 Co 4j 5.82 .
1 N 4i 12 Co 4j 9.40 .
1 N 4i 13 Co 4i 8.81 .
1 N 4i 14 Co 4i 12.64 .
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 5.70 .
1 N 4i 19 Co 4i 10.92 .
1 N 4i 20 Co 4i 7.18 .
1 N 4i 21 Co 4j 4.24 .
1 N 4i 22 Co 4j 1.84 .
1 N 4i 23 Co 4j 9.19 .
1 N 4i 24 Co 4j 12.89 .
1 N 4i 25 Fe 2c 3.23 .
1 N 4i 26 Fe 2c 10.88 .
1 N 4i 27 Fe 4j 10.88 .
1 N 4i 28 Fe 4j 7.14 .
1 N 4i 29 Fe 4j 3.23 .
1 N 4i 30 Fe 4j 6.30 .
1 N 4i 31 Fe 2a 1.92 .
1 N 4i 32 Fe 2a 10.88 .
2 N 4i 3 N 4i 9.00 .
2 N 4i 4 N 4i 12.77 .
2 N 4i 5 Co 4i 5.21 .
2 N 4i 6 Co 4i 9.04 .
2 N 4i 7 Co 4i 7.65 .
2 N 4i 8 Co 4i 4.04 .
2 N 4i 9 Co 4j 4.04 .
2 N 4i 10 Co 4j 7.66 .
2 N 4i 11 Co 4j 9.40 .
2 N 4i 12 Co 4j 5.82 .
2 N 4i 13 Co 4i 12.64 .
2 N 4i 14 Co 4i 8.81 .
2 N 4i 15 Co 4i 1.84 .
2 N 4i 16 Co 4i 4.25 .
2 N 4i 17 Co 4i 5.70 .
2 N 4i 18 Co 4i 1.87 .
2 N 4i 19 Co 4i 7.18 .
2 N 4i 20 Co 4i 10.92 .
2 N 4i 21 Co 4j 1.84 .
2 N 4i 22 Co 4j 4.24 .
2 N 4i 23 Co 4j 12.89 .
2 N 4i 24 Co 4j 9.19 .
2 N 4i 25 Fe 2c 3.23 .
2 N 4i 26 Fe 2c 10.88 .
2 N 4i 27 Fe 4j 7.14 .
2 N 4i 28 Fe 4j 10.88 .
2 N 4i 29 Fe 4j 6.30 .
2 N 4i 30 Fe 4j 3.23 .
2 N 4i 31 Fe 2a 1.92 .
2 N 4i 32 Fe 2a 10.88 .
3 N 4i 4 N 4i 3.83 .
3 N 4i 5 Co 4i 4.04 .
3 N 4i 6 Co 4i 7.65 .
3 N 4i 7 Co 4i 9.04 .
3 N 4i 8 Co 4i 5.21 .
3 N 4i 9 Co 4j 5.82 .
3 N 4i 10 Co 4j 9.40 .
3 N 4i 11 Co 4j 7.66 .
3 N 4i 12 Co 4j 4.04 .
3 N 4i 13 Co 4i 4.25 .
3 N 4i 14 Co 4i 1.84 .
3 N 4i 15 Co 4i 8.81 .
3 N 4i 16 Co 4i 12.64 .
3 N 4i 17 Co 4i 10.92 .
3 N 4i 18 Co 4i 7.18 .
3 N 4i 19 Co 4i 1.87 .
3 N 4i 20 Co 4i 5.70 .
3 N 4i 21 Co 4j 9.19 .
3 N 4i 22 Co 4j 12.89 .
3 N 4i 23 Co 4j 4.24 .
3 N 4i 24 Co 4j 1.84 .
3 N 4i 25 Fe 2c 10.88 .
3 N 4i 26 Fe 2c 3.23 .
3 N 4i 27 Fe 4j 3.23 .
3 N 4i 28 Fe 4j 6.30 .
3 N 4i 29 Fe 4j 10.88 .
3 N 4i 30 Fe 4j 7.14 .
3 N 4i 31 Fe 2a 10.88 .
3 N 4i 32 Fe 2a 1.92 .
4 N 4i 5 Co 4i 7.65 .
4 N 4i 6 Co 4i 4.04 .
4 N 4i 7 Co 4i 5.21 .
4 N 4i 8 Co 4i 9.04 .
4 N 4i 9 Co 4j 9.40 .
4 N 4i 10 Co 4j 5.82 .
4 N 4i 11 Co 4j 4.04 .
4 N 4i 12 Co 4j 7.66 .
4 N 4i 13 Co 4i 1.84 .
4 N 4i 14 Co 4i 4.25 .
4 N 4i 15 Co 4i 12.64 .
4 N 4i 16 Co 4i 8.81 .
4 N 4i 17 Co 4i 7.18 .
4 N 4i 18 Co 4i 10.92 .
4 N 4i 19 Co 4i 5.70 .
4 N 4i 20 Co 4i 1.87 .
4 N 4i 21 Co 4j 12.89 .
4 N 4i 22 Co 4j 9.19 .
4 N 4i 23 Co 4j 1.84 .
4 N 4i 24 Co 4j 4.24 .
4 N 4i 25 Fe 2c 10.88 .
4 N 4i 26 Fe 2c 3.23 .
4 N 4i 27 Fe 4j 6.30 .
4 N 4i 28 Fe 4j 3.23 .
4 N 4i 29 Fe 4j 7.14 .
4 N 4i 30 Fe 4j 10.88 .
4 N 4i 31 Fe 2a 10.88 .
4 N 4i 32 Fe 2a 1.92 .
5 Co 4i 6 Co 4i 11.02 .
5 Co 4i 7 Co 4i 12.77 .
5 Co 4i 8 Co 4i 2.45 .
5 Co 4i 9 Co 4j 2.44 .
5 Co 4i 10 Co 4j 12.76 .
5 Co 4i 11 Co 4j 11.33 .
5 Co 4i 12 Co 4j 2.60 .
5 Co 4i 13 Co 4i 7.42 .
5 Co 4i 14 Co 4i 3.59 .
5 Co 4i 15 Co 4i 5.53 .
5 Co 4i 16 Co 4i 9.23 .
5 Co 4i 17 Co 4i 10.91 .
5 Co 4i 18 Co 4i 3.34 .
5 Co 4i 19 Co 4i 2.52 .
5 Co 4i 20 Co 4i 9.47 .
5 Co 4i 21 Co 4j 5.54 .
5 Co 4i 22 Co 4j 9.22 .
5 Co 4i 23 Co 4j 7.86 .
5 Co 4i 24 Co 4j 4.44 .
5 Co 4i 25 Fe 2c 7.59 .
5 Co 4i 26 Fe 2c 5.81 .
5 Co 4i 27 Fe 4j 2.49 .
5 Co 4i 28 Fe 4j 9.51 .
5 Co 4i 29 Fe 4j 11.26 .
5 Co 4i 30 Fe 4j 4.20 .
5 Co 4i 31 Fe 2a 7.13 .
5 Co 4i 32 Fe 2a 5.81 .
6 Co 4i 7 Co 4i 2.45 .
6 Co 4i 8 Co 4i 12.77 .
6 Co 4i 9 Co 4j 12.76 .
6 Co 4i 10 Co 4j 2.44 .
6 Co 4i 11 Co 4j 2.60 .
6 Co 4i 12 Co 4j 11.33 .
6 Co 4i 13 Co 4i 3.59 .
6 Co 4i 14 Co 4i 7.42 .
6 Co 4i 15 Co 4i 9.23 .
6 Co 4i 16 Co 4i 5.53 .
6 Co 4i 17 Co 4i 3.34 .
6 Co 4i 18 Co 4i 10.91 .
6 Co 4i 19 Co 4i 9.47 .
6 Co 4i 20 Co 4i 2.52 .
6 Co 4i 21 Co 4j 9.22 .
6 Co 4i 22 Co 4j 5.54 .
6 Co 4i 23 Co 4j 4.44 .
6 Co 4i 24 Co 4j 7.86 .
6 Co 4i 25 Fe 2c 7.59 .
6 Co 4i 26 Fe 2c 5.81 .
6 Co 4i 27 Fe 4j 9.51 .
6 Co 4i 28 Fe 4j 2.49 .
6 Co 4i 29 Fe 4j 4.20 .
6 Co 4i 30 Fe 4j 11.26 .
6 Co 4i 31 Fe 2a 7.13 .
6 Co 4i 32 Fe 2a 5.81 .
7 Co 4i 8 Co 4i 11.02 .
7 Co 4i 9 Co 4j 11.33 .
7 Co 4i 10 Co 4j 2.60 .
7 Co 4i 11 Co 4j 2.44 .
7 Co 4i 12 Co 4j 12.76 .
7 Co 4i 13 Co 4i 5.53 .
7 Co 4i 14 Co 4i 9.23 .
7 Co 4i 15 Co 4i 7.42 .
7 Co 4i 16 Co 4i 3.59 .
7 Co 4i 17 Co 4i 2.52 .
7 Co 4i 18 Co 4i 9.47 .
7 Co 4i 19 Co 4i 10.91 .
7 Co 4i 20 Co 4i 3.34 .
7 Co 4i 21 Co 4j 7.86 .
7 Co 4i 22 Co 4j 4.44 .
7 Co 4i 23 Co 4j 5.54 .
7 Co 4i 24 Co 4j 9.22 .
7 Co 4i 25 Fe 2c 5.81 .
7 Co 4i 26 Fe 2c 7.59 .
7 Co 4i 27 Fe 4j 11.26 .
7 Co 4i 28 Fe 4j 4.20 .
7 Co 4i 29 Fe 4j 2.49 .
7 Co 4i 30 Fe 4j 9.51 .
7 Co 4i 31 Fe 2a 5.81 .
7 Co 4i 32 Fe 2a 7.13 .
8 Co 4i 9 Co 4j 2.60 .
8 Co 4i 10 Co 4j 11.33 .
8 Co 4i 11 Co 4j 12.76 .
8 Co 4i 12 Co 4j 2.44 .
8 Co 4i 13 Co 4i 9.23 .
8 Co 4i 14 Co 4i 5.53 .
8 Co 4i 15 Co 4i 3.59 .
8 Co 4i 16 Co 4i 7.42 .
8 Co 4i 17 Co 4i 9.47 .
8 Co 4i 18 Co 4i 2.52 .
8 Co 4i 19 Co 4i 3.34 .
8 Co 4i 20 Co 4i 10.91 .
8 Co 4i 21 Co 4j 4.44 .
8 Co 4i 22 Co 4j 7.86 .
8 Co 4i 23 Co 4j 9.22 .
8 Co 4i 24 Co 4j 5.54 .
8 Co 4i 25 Fe 2c 5.81 .
8 Co 4i 26 Fe 2c 7.59 .
8 Co 4i 27 Fe 4j 4.20 .
8 Co 4i 28 Fe 4j 11.26 .
8 Co 4i 29 Fe 4j 9.51 .
8 Co 4i 30 Fe 4j 2.49 .
8 Co 4i 31 Fe 2a 5.81 .
8 Co 4i 32 Fe 2a 7.13 .
9 Co 4j 10 Co 4j 11.04 .
9 Co 4j 11 Co 4j 12.77 .
9 Co 4j 12 Co 4j 2.44 .
9 Co 4j 13 Co 4i 9.22 .
9 Co 4j 14 Co 4i 5.52 .
9 Co 4j 15 Co 4i 4.44 .
9 Co 4j 16 Co 4i 7.87 .
9 Co 4j 17 Co 4i 9.48 .
9 Co 4j 18 Co 4i 2.53 .
9 Co 4j 19 Co 4i 4.23 .
9 Co 4j 20 Co 4i 11.21 .
9 Co 4j 21 Co 4j 3.61 .
9 Co 4j 22 Co 4j 7.42 .
9 Co 4j 23 Co 4j 9.21 .
9 Co 4j 24 Co 4j 5.53 .
9 Co 4j 25 Fe 2c 5.82 .
9 Co 4j 26 Fe 2c 7.12 .
9 Co 4j 27 Fe 4j 3.29 .
9 Co 4j 28 Fe 4j 10.95 .
9 Co 4j 29 Fe 4j 9.52 .
9 Co 4j 30 Fe 4j 2.50 .
9 Co 4j 31 Fe 2a 5.82 .
9 Co 4j 32 Fe 2a 7.58 .
10 Co 4j 11 Co 4j 2.44 .
10 Co 4j 12 Co 4j 12.77 .
10 Co 4j 13 Co 4i 5.52 .
10 Co 4j 14 Co 4i 9.22 .
10 Co 4j 15 Co 4i 7.87 .
10 Co 4j 16 Co 4i 4.44 .
10 Co 4j 17 Co 4i 2.53 .
10 Co 4j 18 Co 4i 9.48 .
10 Co 4j 19 Co 4i 11.21 .
10 Co 4j 20 Co 4i 4.23 .
10 Co 4j 21 Co 4j 7.42 .
10 Co 4j 22 Co 4j 3.61 .
10 Co 4j 23 Co 4j 5.53 .
10 Co 4j 24 Co 4j 9.21 .
10 Co 4j 25 Fe 2c 5.82 .
10 Co 4j 26 Fe 2c 7.12 .
10 Co 4j 27 Fe 4j 10.95 .
10 Co 4j 28 Fe 4j 3.29 .
10 Co 4j 29 Fe 4j 2.50 .
10 Co 4j 30 Fe 4j 9.52 .
10 Co 4j 31 Fe 2a 5.82 .
10 Co 4j 32 Fe 2a 7.58 .
11 Co 4j 12 Co 4j 11.04 .
11 Co 4j 13 Co 4i 4.44 .
11 Co 4j 14 Co 4i 7.87 .
11 Co 4j 15 Co 4i 9.22 .
11 Co 4j 16 Co 4i 5.52 .
11 Co 4j 17 Co 4i 4.23 .
11 Co 4j 18 Co 4i 11.21 .
11 Co 4j 19 Co 4i 9.48 .
11 Co 4j 20 Co 4i 2.53 .
11 Co 4j 21 Co 4j 9.21 .
11 Co 4j 22 Co 4j 5.53 .
11 Co 4j 23 Co 4j 3.61 .
11 Co 4j 24 Co 4j 7.42 .
11 Co 4j 25 Fe 2c 7.12 .
11 Co 4j 26 Fe 2c 5.82 .
11 Co 4j 27 Fe 4j 9.52 .
11 Co 4j 28 Fe 4j 2.50 .
11 Co 4j 29 Fe 4j 3.29 .
11 Co 4j 30 Fe 4j 10.95 .
11 Co 4j 31 Fe 2a 7.58 .
11 Co 4j 32 Fe 2a 5.82 .
12 Co 4j 13 Co 4i 7.87 .
12 Co 4j 14 Co 4i 4.44 .
12 Co 4j 15 Co 4i 5.52 .
12 Co 4j 16 Co 4i 9.22 .
12 Co 4j 17 Co 4i 11.21 .
12 Co 4j 18 Co 4i 4.23 .
12 Co 4j 19 Co 4i 2.53 .
12 Co 4j 20 Co 4i 9.48 .
12 Co 4j 21 Co 4j 5.53 .
12 Co 4j 22 Co 4j 9.21 .
12 Co 4j 23 Co 4j 7.42 .
12 Co 4j 24 Co 4j 3.61 .
12 Co 4j 25 Fe 2c 7.12 .
12 Co 4j 26 Fe 2c 5.82 .
12 Co 4j 27 Fe 4j 2.50 .
12 Co 4j 28 Fe 4j 9.52 .
12 Co 4j 29 Fe 4j 10.95 .
12 Co 4j 30 Fe 4j 3.29 .
12 Co 4j 31 Fe 2a 7.58 .
12 Co 4j 32 Fe 2a 5.82 .
13 Co 4i 14 Co 4i 3.83 .
13 Co 4i 15 Co 4i 12.77 .
13 Co 4i 16 Co 4i 9.00 .
13 Co 4i 17 Co 4i 6.94 .
13 Co 4i 18 Co 4i 10.77 .
13 Co 4i 19 Co 4i 5.99 .
13 Co 4i 20 Co 4i 2.62 .
13 Co 4i 21 Co 4j 12.76 .
13 Co 4i 22 Co 4j 9.01 .
13 Co 4i 23 Co 4j 2.60 .
13 Co 4i 24 Co 4j 4.62 .
13 Co 4i 25 Fe 2c 11.03 .
13 Co 4i 26 Fe 2c 2.65 .
13 Co 4i 27 Fe 4j 6.03 .
13 Co 4i 28 Fe 4j 2.65 .
13 Co 4i 29 Fe 4j 7.37 .
13 Co 4i 30 Fe 4j 11.04 .
13 Co 4i 31 Fe 2a 10.72 .
13 Co 4i 32 Fe 2a 2.66 .
14 Co 4i 15 Co 4i 9.00 .
14 Co 4i 16 Co 4i 12.77 .
14 Co 4i 17 Co 4i 10.77 .
14 Co 4i 18 Co 4i 6.94 .
14 Co 4i 19 Co 4i 2.62 .
14 Co 4i 20 Co 4i 5.99 .
14 Co 4i 21 Co 4j 9.01 .
14 Co 4i 22 Co 4j 12.76 .
14 Co 4i 23 Co 4j 4.62 .
14 Co 4i 24 Co 4j 2.60 .
14 Co 4i 25 Fe 2c 11.03 .
14 Co 4i 26 Fe 2c 2.65 .
14 Co 4i 27 Fe 4j 2.65 .
14 Co 4i 28 Fe 4j 6.03 .
14 Co 4i 29 Fe 4j 11.04 .
14 Co 4i 30 Fe 4j 7.37 .
14 Co 4i 31 Fe 2a 10.72 .
14 Co 4i 32 Fe 2a 2.66 .
15 Co 4i 16 Co 4i 3.83 .
15 Co 4i 17 Co 4i 5.99 .
15 Co 4i 18 Co 4i 2.62 .
15 Co 4i 19 Co 4i 6.94 .
15 Co 4i 20 Co 4i 10.77 .
15 Co 4i 21 Co 4j 2.60 .
15 Co 4i 22 Co 4j 4.62 .
15 Co 4i 23 Co 4j 12.76 .
15 Co 4i 24 Co 4j 9.01 .
15 Co 4i 25 Fe 2c 2.65 .
15 Co 4i 26 Fe 2c 11.03 .
15 Co 4i 27 Fe 4j 7.37 .
15 Co 4i 28 Fe 4j 11.04 .
15 Co 4i 29 Fe 4j 6.03 .
15 Co 4i 30 Fe 4j 2.65 .
15 Co 4i 31 Fe 2a 2.66 .
15 Co 4i 32 Fe 2a 10.72 .
16 Co 4i 17 Co 4i 2.62 .
16 Co 4i 18 Co 4i 5.99 .
16 Co 4i 19 Co 4i 10.77 .
16 Co 4i 20 Co 4i 6.94 .
16 Co 4i 21 Co 4j 4.62 .
16 Co 4i 22 Co 4j 2.60 .
16 Co 4i 23 Co 4j 9.01 .
16 Co 4i 24 Co 4j 12.76 .
16 Co 4i 25 Fe 2c 2.65 .
16 Co 4i 26 Fe 2c 11.03 .
16 Co 4i 27 Fe 4j 11.04 .
16 Co 4i 28 Fe 4j 7.37 .
16 Co 4i 29 Fe 4j 2.65 .
16 Co 4i 30 Fe 4j 6.03 .
16 Co 4i 31 Fe 2a 2.66 .
16 Co 4i 32 Fe 2a 10.72 .
17 Co 4i 18 Co 4i 7.57 .
17 Co 4i 19 Co 4i 12.77 .
17 Co 4i 20 Co 4i 5.39 .
17 Co 4i 21 Co 4j 5.98 .
17 Co 4i 22 Co 4j 2.63 .
17 Co 4i 23 Co 4j 7.42 .
17 Co 4i 24 Co 4j 11.07 .
17 Co 4i 25 Fe 2c 4.59 .
17 Co 4i 26 Fe 2c 9.04 .
17 Co 4i 27 Fe 4j 12.73 .
17 Co 4i 28 Fe 4j 5.35 .
17 Co 4i 29 Fe 4j 2.60 .
17 Co 4i 30 Fe 4j 8.04 .
17 Co 4i 31 Fe 2a 3.78 .
17 Co 4i 32 Fe 2a 9.04 .
18 Co 4i 19 Co 4i 5.39 .
18 Co 4i 20 Co 4i 12.77 .
18 Co 4i 21 Co 4j 2.63 .
18 Co 4i 22 Co 4j 5.98 .
18 Co 4i 23 Co 4j 11.07 .
18 Co 4i 24 Co 4j 7.42 .
18 Co 4i 25 Fe 2c 4.59 .
18 Co 4i 26 Fe 2c 9.04 .
18 Co 4i 27 Fe 4j 5.35 .
18 Co 4i 28 Fe 4j 12.73 .
18 Co 4i 29 Fe 4j 8.04 .
18 Co 4i 30 Fe 4j 2.60 .
18 Co 4i 31 Fe 2a 3.78 .
18 Co 4i 32 Fe 2a 9.04 .
19 Co 4i 20 Co 4i 7.57 .
19 Co 4i 21 Co 4j 7.42 .
19 Co 4i 22 Co 4j 11.07 .
19 Co 4i 23 Co 4j 5.98 .
19 Co 4i 24 Co 4j 2.63 .
19 Co 4i 25 Fe 2c 9.04 .
19 Co 4i 26 Fe 2c 4.59 .
19 Co 4i 27 Fe 4j 2.60 .
19 Co 4i 28 Fe 4j 8.04 .
19 Co 4i 29 Fe 4j 12.73 .
19 Co 4i 30 Fe 4j 5.35 .
19 Co 4i 31 Fe 2a 9.04 .
19 Co 4i 32 Fe 2a 3.78 .
20 Co 4i 21 Co 4j 11.07 .
20 Co 4i 22 Co 4j 7.42 .
20 Co 4i 23 Co 4j 2.63 .
20 Co 4i 24 Co 4j 5.98 .
20 Co 4i 25 Fe 2c 9.04 .
20 Co 4i 26 Fe 2c 4.59 .
20 Co 4i 27 Fe 4j 8.04 .
20 Co 4i 28 Fe 4j 2.60 .
20 Co 4i 29 Fe 4j 5.35 .
20 Co 4i 30 Fe 4j 12.73 .
20 Co 4i 31 Fe 2a 9.04 .
20 Co 4i 32 Fe 2a 3.78 .
21 Co 4j 22 Co 4j 3.81 .
21 Co 4j 23 Co 4j 12.77 .
21 Co 4j 24 Co 4j 9.01 .
21 Co 4j 25 Fe 2c 2.65 .
21 Co 4j 26 Fe 2c 10.73 .
21 Co 4j 27 Fe 4j 6.90 .
21 Co 4j 28 Fe 4j 10.72 .
21 Co 4j 29 Fe 4j 6.02 .
21 Co 4j 30 Fe 4j 2.66 .
21 Co 4j 31 Fe 2a 2.65 .
21 Co 4j 32 Fe 2a 11.04 .
22 Co 4j 23 Co 4j 9.01 .
22 Co 4j 24 Co 4j 12.77 .
22 Co 4j 25 Fe 2c 2.65 .
22 Co 4j 26 Fe 2c 10.73 .
22 Co 4j 27 Fe 4j 10.72 .
22 Co 4j 28 Fe 4j 6.90 .
22 Co 4j 29 Fe 4j 2.66 .
22 Co 4j 30 Fe 4j 6.02 .
22 Co 4j 31 Fe 2a 2.65 .
22 Co 4j 32 Fe 2a 11.04 .
23 Co 4j 24 Co 4j 3.81 .
23 Co 4j 25 Fe 2c 10.73 .
23 Co 4j 26 Fe 2c 2.65 .
23 Co 4j 27 Fe 4j 6.02 .
23 Co 4j 28 Fe 4j 2.66 .
23 Co 4j 29 Fe 4j 6.90 .
23 Co 4j 30 Fe 4j 10.72 .
23 Co 4j 31 Fe 2a 11.04 .
23 Co 4j 32 Fe 2a 2.65 .
24 Co 4j 25 Fe 2c 10.73 .
24 Co 4j 26 Fe 2c 2.65 .
24 Co 4j 27 Fe 4j 2.66 .
24 Co 4j 28 Fe 4j 6.02 .
24 Co 4j 29 Fe 4j 10.72 .
24 Co 4j 30 Fe 4j 6.90 .
24 Co 4j 31 Fe 2a 11.04 .
24 Co 4j 32 Fe 2a 2.65 .
25 Fe 2c 26 Fe 2c 12.77 .
25 Fe 2c 27 Fe 4j 9.00 .
25 Fe 2c 28 Fe 4j 9.00 .
25 Fe 2c 29 Fe 4j 3.83 .
25 Fe 2c 30 Fe 4j 3.83 .
25 Fe 2c 31 Fe 2a 2.60 .
25 Fe 2c 32 Fe 2a 12.77 .
26 Fe 2c 27 Fe 4j 3.83 .
26 Fe 2c 28 Fe 4j 3.83 .
26 Fe 2c 29 Fe 4j 9.00 .
26 Fe 2c 30 Fe 4j 9.00 .
26 Fe 2c 31 Fe 2a 12.77 .
26 Fe 2c 32 Fe 2a 2.60 .
27 Fe 4j 28 Fe 4j 7.65 .
27 Fe 4j 29 Fe 4j 12.77 .
27 Fe 4j 30 Fe 4j 5.31 .
27 Fe 4j 31 Fe 2a 9.00 .
27 Fe 4j 32 Fe 2a 4.63 .
28 Fe 4j 29 Fe 4j 5.31 .
28 Fe 4j 30 Fe 4j 12.77 .
28 Fe 4j 31 Fe 2a 9.00 .
28 Fe 4j 32 Fe 2a 4.63 .
29 Fe 4j 30 Fe 4j 7.65 .
29 Fe 4j 31 Fe 2a 4.63 .
29 Fe 4j 32 Fe 2a 9.00 .
30 Fe 4j 31 Fe 2a 4.63 .
30 Fe 4j 32 Fe 2a 9.00 .
31 Fe 2a 32 Fe 2a 12.77 .
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: