Material:

Fe6CoN

ID:

MMD-467

Explore database:

Compounds with the same formula: Fe6CoN (6 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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Fe6CoN

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.9340

b (Å)

22.4028

c (Å)

3.9570

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

348.741

Density (g/cm3)

7.771

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-18.7 meV/atom

Formation energy above hull

40.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe6CoN

6 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

64.33 μB/cell

Averaged magnetic moment

2.01 μB/atom

Magnetic polarization, Js = μ0Ms

2.15 T (= 1710.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.28 MJ/m3 (= 0.62 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.69 MJ/m3 (= -1.51 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.97 MJ/m3 (= -2.12 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.28

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.000000 0.959210 0.250000 -0.04 . .
2 N 4c 0.000000 0.040790 0.750000 -0.04 . .
3 N 4c 0.500000 0.459210 0.250000 -0.04 . .
4 N 4c 0.500000 0.540790 0.750000 -0.04 . .
5 Co 4c 0.000000 0.749520 0.250000 1.80 . .
6 Co 4c 0.000000 0.250480 0.750000 1.80 . .
7 Co 4c 0.500000 0.249520 0.250000 1.80 . .
8 Co 4c 0.500000 0.750480 0.750000 1.80 . .
9 Fe 4c 0.000000 0.047870 0.250000 1.96 . .
10 Fe 4c 0.000000 0.952130 0.750000 1.96 . .
11 Fe 4c 0.500000 0.547870 0.250000 1.96 . .
12 Fe 4c 0.500000 0.452130 0.750000 1.96 . .
13 Fe 4c 0.000000 0.185400 0.250000 2.46 . .
14 Fe 4c 0.000000 0.814600 0.750000 2.46 . .
15 Fe 4c 0.500000 0.685400 0.250000 2.46 . .
16 Fe 4c 0.500000 0.314600 0.750000 2.46 . .
17 Fe 4c 0.000000 0.876580 0.250000 1.90 . .
18 Fe 4c 0.000000 0.123420 0.750000 1.90 . .
19 Fe 4c 0.500000 0.376580 0.250000 1.90 . .
20 Fe 4c 0.500000 0.623420 0.750000 1.90 . .
21 Fe 4c 0.000000 0.314790 0.250000 2.44 . .
22 Fe 4c 0.000000 0.685210 0.750000 2.44 . .
23 Fe 4c 0.500000 0.814790 0.250000 2.44 . .
24 Fe 4c 0.500000 0.185210 0.750000 2.44 . .
25 Fe 4c 0.000000 0.615690 0.250000 2.47 . .
26 Fe 4c 0.000000 0.384310 0.750000 2.47 . .
27 Fe 4c 0.500000 0.115690 0.250000 2.47 . .
28 Fe 4c 0.500000 0.884310 0.750000 2.47 . .
29 Fe 4c 0.000000 0.457490 0.250000 2.12 . .
30 Fe 4c 0.000000 0.542510 0.750000 2.12 . .
31 Fe 4c 0.500000 0.957490 0.250000 2.12 . .
32 Fe 4c 0.500000 0.042510 0.750000 2.12 . .
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 4c 2 N 4c 2.69 .
1 N 4c 3 N 4c 11.37 .
1 N 4c 4 N 4c 9.78 .
1 N 4c 5 Co 4c 4.70 .
1 N 4c 6 Co 4c 6.82 .
1 N 4c 7 Co 4c 6.79 .
1 N 4c 8 Co 4c 5.45 .
1 N 4c 9 Fe 4c 1.99 .
1 N 4c 10 Fe 4c 1.98 .
1 N 4c 11 Fe 4c 9.42 .
1 N 4c 12 Fe 4c 11.39 .
1 N 4c 13 Fe 4c 5.07 .
1 N 4c 14 Fe 4c 3.80 .
1 N 4c 15 Fe 4c 6.44 .
1 N 4c 16 Fe 4c 8.44 .
1 N 4c 17 Fe 4c 1.85 .
1 N 4c 18 Fe 4c 4.18 .
1 N 4c 19 Fe 4c 9.55 .
1 N 4c 20 Fe 4c 8.02 .
1 N 4c 21 Fe 4c 7.97 .
1 N 4c 22 Fe 4c 6.45 .
1 N 4c 23 Fe 4c 3.79 .
1 N 4c 24 Fe 4c 5.78 .
1 N 4c 25 Fe 4c 7.70 .
1 N 4c 26 Fe 4c 9.73 .
1 N 4c 27 Fe 4c 4.02 .
1 N 4c 28 Fe 4c 3.26 .
1 N 4c 29 Fe 4c 11.16 .
1 N 4c 30 Fe 4c 9.54 .
1 N 4c 31 Fe 4c 1.97 .
1 N 4c 32 Fe 4c 3.36 .
2 N 4c 3 N 4c 9.78 .
2 N 4c 4 N 4c 11.37 .
2 N 4c 5 Co 4c 6.82 .
2 N 4c 6 Co 4c 4.70 .
2 N 4c 7 Co 4c 5.45 .
2 N 4c 8 Co 4c 6.79 .
2 N 4c 9 Fe 4c 1.98 .
2 N 4c 10 Fe 4c 1.99 .
2 N 4c 11 Fe 4c 11.39 .
2 N 4c 12 Fe 4c 9.42 .
2 N 4c 13 Fe 4c 3.80 .
2 N 4c 14 Fe 4c 5.07 .
2 N 4c 15 Fe 4c 8.44 .
2 N 4c 16 Fe 4c 6.44 .
2 N 4c 17 Fe 4c 4.18 .
2 N 4c 18 Fe 4c 1.85 .
2 N 4c 19 Fe 4c 8.02 .
2 N 4c 20 Fe 4c 9.55 .
2 N 4c 21 Fe 4c 6.45 .
2 N 4c 22 Fe 4c 7.97 .
2 N 4c 23 Fe 4c 5.78 .
2 N 4c 24 Fe 4c 3.79 .
2 N 4c 25 Fe 4c 9.73 .
2 N 4c 26 Fe 4c 7.70 .
2 N 4c 27 Fe 4c 3.26 .
2 N 4c 28 Fe 4c 4.02 .
2 N 4c 29 Fe 4c 9.54 .
2 N 4c 30 Fe 4c 11.16 .
2 N 4c 31 Fe 4c 3.36 .
2 N 4c 32 Fe 4c 1.97 .
3 N 4c 4 N 4c 2.69 .
3 N 4c 5 Co 4c 6.79 .
3 N 4c 6 Co 4c 5.45 .
3 N 4c 7 Co 4c 4.70 .
3 N 4c 8 Co 4c 6.82 .
3 N 4c 9 Fe 4c 9.42 .
3 N 4c 10 Fe 4c 11.39 .
3 N 4c 11 Fe 4c 1.99 .
3 N 4c 12 Fe 4c 1.98 .
3 N 4c 13 Fe 4c 6.44 .
3 N 4c 14 Fe 4c 8.44 .
3 N 4c 15 Fe 4c 5.07 .
3 N 4c 16 Fe 4c 3.80 .
3 N 4c 17 Fe 4c 9.55 .
3 N 4c 18 Fe 4c 8.02 .
3 N 4c 19 Fe 4c 1.85 .
3 N 4c 20 Fe 4c 4.18 .
3 N 4c 21 Fe 4c 3.79 .
3 N 4c 22 Fe 4c 5.78 .
3 N 4c 23 Fe 4c 7.97 .
3 N 4c 24 Fe 4c 6.45 .
3 N 4c 25 Fe 4c 4.02 .
3 N 4c 26 Fe 4c 3.26 .
3 N 4c 27 Fe 4c 7.70 .
3 N 4c 28 Fe 4c 9.73 .
3 N 4c 29 Fe 4c 1.97 .
3 N 4c 30 Fe 4c 3.36 .
3 N 4c 31 Fe 4c 11.16 .
3 N 4c 32 Fe 4c 9.54 .
4 N 4c 5 Co 4c 5.45 .
4 N 4c 6 Co 4c 6.79 .
4 N 4c 7 Co 4c 6.82 .
4 N 4c 8 Co 4c 4.70 .
4 N 4c 9 Fe 4c 11.39 .
4 N 4c 10 Fe 4c 9.42 .
4 N 4c 11 Fe 4c 1.98 .
4 N 4c 12 Fe 4c 1.99 .
4 N 4c 13 Fe 4c 8.44 .
4 N 4c 14 Fe 4c 6.44 .
4 N 4c 15 Fe 4c 3.80 .
4 N 4c 16 Fe 4c 5.07 .
4 N 4c 17 Fe 4c 8.02 .
4 N 4c 18 Fe 4c 9.55 .
4 N 4c 19 Fe 4c 4.18 .
4 N 4c 20 Fe 4c 1.85 .
4 N 4c 21 Fe 4c 5.78 .
4 N 4c 22 Fe 4c 3.79 .
4 N 4c 23 Fe 4c 6.45 .
4 N 4c 24 Fe 4c 7.97 .
4 N 4c 25 Fe 4c 3.26 .
4 N 4c 26 Fe 4c 4.02 .
4 N 4c 27 Fe 4c 9.73 .
4 N 4c 28 Fe 4c 7.70 .
4 N 4c 29 Fe 4c 3.36 .
4 N 4c 30 Fe 4c 1.97 .
4 N 4c 31 Fe 4c 9.54 .
4 N 4c 32 Fe 4c 11.16 .
5 Co 4c 6 Co 4c 11.35 .
5 Co 4c 7 Co 4c 11.37 .
5 Co 4c 8 Co 4c 2.79 .
5 Co 4c 9 Fe 4c 6.68 .
5 Co 4c 10 Fe 4c 4.95 .
5 Co 4c 11 Fe 4c 4.93 .
5 Co 4c 12 Fe 4c 7.22 .
5 Co 4c 13 Fe 4c 9.76 .
5 Co 4c 14 Fe 4c 2.46 .
5 Co 4c 15 Fe 4c 2.44 .
5 Co 4c 16 Fe 4c 10.13 .
5 Co 4c 17 Fe 4c 2.85 .
5 Co 4c 18 Fe 4c 8.61 .
5 Co 4c 19 Fe 4c 8.58 .
5 Co 4c 20 Fe 4c 3.97 .
5 Co 4c 21 Fe 4c 9.74 .
5 Co 4c 22 Fe 4c 2.45 .
5 Co 4c 23 Fe 4c 2.45 .
5 Co 4c 24 Fe 4c 10.15 .
5 Co 4c 25 Fe 4c 3.00 .
5 Co 4c 26 Fe 4c 8.42 .
5 Co 4c 27 Fe 4c 8.44 .
5 Co 4c 28 Fe 4c 4.11 .
5 Co 4c 29 Fe 4c 6.54 .
5 Co 4c 30 Fe 4c 5.04 .
5 Co 4c 31 Fe 4c 5.06 .
5 Co 4c 32 Fe 4c 7.13 .
6 Co 4c 7 Co 4c 2.79 .
6 Co 4c 8 Co 4c 11.37 .
6 Co 4c 9 Fe 4c 4.95 .
6 Co 4c 10 Fe 4c 6.68 .
6 Co 4c 11 Fe 4c 7.22 .
6 Co 4c 12 Fe 4c 4.93 .
6 Co 4c 13 Fe 4c 2.46 .
6 Co 4c 14 Fe 4c 9.76 .
6 Co 4c 15 Fe 4c 10.13 .
6 Co 4c 16 Fe 4c 2.44 .
6 Co 4c 17 Fe 4c 8.61 .
6 Co 4c 18 Fe 4c 2.85 .
6 Co 4c 19 Fe 4c 3.97 .
6 Co 4c 20 Fe 4c 8.58 .
6 Co 4c 21 Fe 4c 2.45 .
6 Co 4c 22 Fe 4c 9.74 .
6 Co 4c 23 Fe 4c 10.15 .
6 Co 4c 24 Fe 4c 2.45 .
6 Co 4c 25 Fe 4c 8.42 .
6 Co 4c 26 Fe 4c 3.00 .
6 Co 4c 27 Fe 4c 4.11 .
6 Co 4c 28 Fe 4c 8.44 .
6 Co 4c 29 Fe 4c 5.04 .
6 Co 4c 30 Fe 4c 6.54 .
6 Co 4c 31 Fe 4c 7.13 .
6 Co 4c 32 Fe 4c 5.06 .
7 Co 4c 8 Co 4c 11.35 .
7 Co 4c 9 Fe 4c 4.93 .
7 Co 4c 10 Fe 4c 7.22 .
7 Co 4c 11 Fe 4c 6.68 .
7 Co 4c 12 Fe 4c 4.95 .
7 Co 4c 13 Fe 4c 2.44 .
7 Co 4c 14 Fe 4c 10.13 .
7 Co 4c 15 Fe 4c 9.76 .
7 Co 4c 16 Fe 4c 2.46 .
7 Co 4c 17 Fe 4c 8.58 .
7 Co 4c 18 Fe 4c 3.97 .
7 Co 4c 19 Fe 4c 2.85 .
7 Co 4c 20 Fe 4c 8.61 .
7 Co 4c 21 Fe 4c 2.45 .
7 Co 4c 22 Fe 4c 10.15 .
7 Co 4c 23 Fe 4c 9.74 .
7 Co 4c 24 Fe 4c 2.45 .
7 Co 4c 25 Fe 4c 8.44 .
7 Co 4c 26 Fe 4c 4.11 .
7 Co 4c 27 Fe 4c 3.00 .
7 Co 4c 28 Fe 4c 8.42 .
7 Co 4c 29 Fe 4c 5.06 .
7 Co 4c 30 Fe 4c 7.13 .
7 Co 4c 31 Fe 4c 6.54 .
7 Co 4c 32 Fe 4c 5.04 .
8 Co 4c 9 Fe 4c 7.22 .
8 Co 4c 10 Fe 4c 4.93 .
8 Co 4c 11 Fe 4c 4.95 .
8 Co 4c 12 Fe 4c 6.68 .
8 Co 4c 13 Fe 4c 10.13 .
8 Co 4c 14 Fe 4c 2.44 .
8 Co 4c 15 Fe 4c 2.46 .
8 Co 4c 16 Fe 4c 9.76 .
8 Co 4c 17 Fe 4c 3.97 .
8 Co 4c 18 Fe 4c 8.58 .
8 Co 4c 19 Fe 4c 8.61 .
8 Co 4c 20 Fe 4c 2.85 .
8 Co 4c 21 Fe 4c 10.15 .
8 Co 4c 22 Fe 4c 2.45 .
8 Co 4c 23 Fe 4c 2.45 .
8 Co 4c 24 Fe 4c 9.74 .
8 Co 4c 25 Fe 4c 4.11 .
8 Co 4c 26 Fe 4c 8.44 .
8 Co 4c 27 Fe 4c 8.42 .
8 Co 4c 28 Fe 4c 3.00 .
8 Co 4c 29 Fe 4c 7.13 .
8 Co 4c 30 Fe 4c 5.06 .
8 Co 4c 31 Fe 4c 5.04 .
8 Co 4c 32 Fe 4c 6.54 .
9 Fe 4c 10 Fe 4c 2.92 .
9 Fe 4c 11 Fe 4c 11.37 .
9 Fe 4c 12 Fe 4c 9.48 .
9 Fe 4c 13 Fe 4c 3.08 .
9 Fe 4c 14 Fe 4c 5.59 .
9 Fe 4c 15 Fe 4c 8.36 .
9 Fe 4c 16 Fe 4c 6.59 .
9 Fe 4c 17 Fe 4c 3.84 .
9 Fe 4c 18 Fe 4c 2.60 .
9 Fe 4c 19 Fe 4c 7.62 .
9 Fe 4c 20 Fe 4c 9.91 .
9 Fe 4c 21 Fe 4c 5.98 .
9 Fe 4c 22 Fe 4c 8.36 .
9 Fe 4c 23 Fe 4c 5.58 .
9 Fe 4c 24 Fe 4c 4.15 .
9 Fe 4c 25 Fe 4c 9.68 .
9 Fe 4c 26 Fe 4c 7.79 .
9 Fe 4c 27 Fe 4c 2.49 .
9 Fe 4c 28 Fe 4c 4.61 .
9 Fe 4c 29 Fe 4c 9.18 .
9 Fe 4c 30 Fe 4c 11.26 .
9 Fe 4c 31 Fe 4c 2.82 .
9 Fe 4c 32 Fe 4c 2.79 .
10 Fe 4c 11 Fe 4c 9.48 .
10 Fe 4c 12 Fe 4c 11.37 .
10 Fe 4c 13 Fe 4c 5.59 .
10 Fe 4c 14 Fe 4c 3.08 .
10 Fe 4c 15 Fe 4c 6.59 .
10 Fe 4c 16 Fe 4c 8.36 .
10 Fe 4c 17 Fe 4c 2.60 .
10 Fe 4c 18 Fe 4c 3.84 .
10 Fe 4c 19 Fe 4c 9.91 .
10 Fe 4c 20 Fe 4c 7.62 .
10 Fe 4c 21 Fe 4c 8.36 .
10 Fe 4c 22 Fe 4c 5.98 .
10 Fe 4c 23 Fe 4c 4.15 .
10 Fe 4c 24 Fe 4c 5.58 .
10 Fe 4c 25 Fe 4c 7.79 .
10 Fe 4c 26 Fe 4c 9.68 .
10 Fe 4c 27 Fe 4c 4.61 .
10 Fe 4c 28 Fe 4c 2.49 .
10 Fe 4c 29 Fe 4c 11.26 .
10 Fe 4c 30 Fe 4c 9.18 .
10 Fe 4c 31 Fe 4c 2.79 .
10 Fe 4c 32 Fe 4c 2.82 .
11 Fe 4c 12 Fe 4c 2.92 .
11 Fe 4c 13 Fe 4c 8.36 .
11 Fe 4c 14 Fe 4c 6.59 .
11 Fe 4c 15 Fe 4c 3.08 .
11 Fe 4c 16 Fe 4c 5.59 .
11 Fe 4c 17 Fe 4c 7.62 .
11 Fe 4c 18 Fe 4c 9.91 .
11 Fe 4c 19 Fe 4c 3.84 .
11 Fe 4c 20 Fe 4c 2.60 .
11 Fe 4c 21 Fe 4c 5.58 .
11 Fe 4c 22 Fe 4c 4.15 .
11 Fe 4c 23 Fe 4c 5.98 .
11 Fe 4c 24 Fe 4c 8.36 .
11 Fe 4c 25 Fe 4c 2.49 .
11 Fe 4c 26 Fe 4c 4.61 .
11 Fe 4c 27 Fe 4c 9.68 .
11 Fe 4c 28 Fe 4c 7.79 .
11 Fe 4c 29 Fe 4c 2.82 .
11 Fe 4c 30 Fe 4c 2.79 .
11 Fe 4c 31 Fe 4c 9.18 .
11 Fe 4c 32 Fe 4c 11.26 .
12 Fe 4c 13 Fe 4c 6.59 .
12 Fe 4c 14 Fe 4c 8.36 .
12 Fe 4c 15 Fe 4c 5.59 .
12 Fe 4c 16 Fe 4c 3.08 .
12 Fe 4c 17 Fe 4c 9.91 .
12 Fe 4c 18 Fe 4c 7.62 .
12 Fe 4c 19 Fe 4c 2.60 .
12 Fe 4c 20 Fe 4c 3.84 .
12 Fe 4c 21 Fe 4c 4.15 .
12 Fe 4c 22 Fe 4c 5.58 .
12 Fe 4c 23 Fe 4c 8.36 .
12 Fe 4c 24 Fe 4c 5.98 .
12 Fe 4c 25 Fe 4c 4.61 .
12 Fe 4c 26 Fe 4c 2.49 .
12 Fe 4c 27 Fe 4c 7.79 .
12 Fe 4c 28 Fe 4c 9.68 .
12 Fe 4c 29 Fe 4c 2.79 .
12 Fe 4c 30 Fe 4c 2.82 .
12 Fe 4c 31 Fe 4c 11.26 .
12 Fe 4c 32 Fe 4c 9.18 .
13 Fe 4c 14 Fe 4c 8.54 .
13 Fe 4c 15 Fe 4c 11.37 .
13 Fe 4c 16 Fe 4c 4.02 .
13 Fe 4c 17 Fe 4c 6.92 .
13 Fe 4c 18 Fe 4c 2.42 .
13 Fe 4c 19 Fe 4c 4.71 .
13 Fe 4c 20 Fe 4c 10.20 .
13 Fe 4c 21 Fe 4c 2.90 .
13 Fe 4c 22 Fe 4c 11.37 .
13 Fe 4c 23 Fe 4c 8.53 .
13 Fe 4c 24 Fe 4c 2.79 .
13 Fe 4c 25 Fe 4c 9.64 .
13 Fe 4c 26 Fe 4c 4.88 .
13 Fe 4c 27 Fe 4c 2.51 .
13 Fe 4c 28 Fe 4c 7.30 .
13 Fe 4c 29 Fe 4c 6.10 .
13 Fe 4c 30 Fe 4c 8.24 .
13 Fe 4c 31 Fe 4c 5.47 .
13 Fe 4c 32 Fe 4c 4.25 .
14 Fe 4c 15 Fe 4c 4.02 .
14 Fe 4c 16 Fe 4c 11.37 .
14 Fe 4c 17 Fe 4c 2.42 .
14 Fe 4c 18 Fe 4c 6.92 .
14 Fe 4c 19 Fe 4c 10.20 .
14 Fe 4c 20 Fe 4c 4.71 .
14 Fe 4c 21 Fe 4c 11.37 .
14 Fe 4c 22 Fe 4c 2.90 .
14 Fe 4c 23 Fe 4c 2.79 .
14 Fe 4c 24 Fe 4c 8.53 .
14 Fe 4c 25 Fe 4c 4.88 .
14 Fe 4c 26 Fe 4c 9.64 .
14 Fe 4c 27 Fe 4c 7.30 .
14 Fe 4c 28 Fe 4c 2.51 .
14 Fe 4c 29 Fe 4c 8.24 .
14 Fe 4c 30 Fe 4c 6.10 .
14 Fe 4c 31 Fe 4c 4.25 .
14 Fe 4c 32 Fe 4c 5.47 .
15 Fe 4c 16 Fe 4c 8.54 .
15 Fe 4c 17 Fe 4c 4.71 .
15 Fe 4c 18 Fe 4c 10.20 .
15 Fe 4c 19 Fe 4c 6.92 .
15 Fe 4c 20 Fe 4c 2.42 .
15 Fe 4c 21 Fe 4c 8.53 .
15 Fe 4c 22 Fe 4c 2.79 .
15 Fe 4c 23 Fe 4c 2.90 .
15 Fe 4c 24 Fe 4c 11.37 .
15 Fe 4c 25 Fe 4c 2.51 .
15 Fe 4c 26 Fe 4c 7.30 .
15 Fe 4c 27 Fe 4c 9.64 .
15 Fe 4c 28 Fe 4c 4.88 .
15 Fe 4c 29 Fe 4c 5.47 .
15 Fe 4c 30 Fe 4c 4.25 .
15 Fe 4c 31 Fe 4c 6.10 .
15 Fe 4c 32 Fe 4c 8.24 .
16 Fe 4c 17 Fe 4c 10.20 .
16 Fe 4c 18 Fe 4c 4.71 .
16 Fe 4c 19 Fe 4c 2.42 .
16 Fe 4c 20 Fe 4c 6.92 .
16 Fe 4c 21 Fe 4c 2.79 .
16 Fe 4c 22 Fe 4c 8.53 .
16 Fe 4c 23 Fe 4c 11.37 .
16 Fe 4c 24 Fe 4c 2.90 .
16 Fe 4c 25 Fe 4c 7.30 .
16 Fe 4c 26 Fe 4c 2.51 .
16 Fe 4c 27 Fe 4c 4.88 .
16 Fe 4c 28 Fe 4c 9.64 .
16 Fe 4c 29 Fe 4c 4.25 .
16 Fe 4c 30 Fe 4c 5.47 .
16 Fe 4c 31 Fe 4c 8.24 .
16 Fe 4c 32 Fe 4c 6.10 .
17 Fe 4c 18 Fe 4c 5.87 .
17 Fe 4c 19 Fe 4c 11.37 .
17 Fe 4c 20 Fe 4c 6.32 .
17 Fe 4c 21 Fe 4c 9.82 .
17 Fe 4c 22 Fe 4c 4.72 .
17 Fe 4c 23 Fe 4c 2.41 .
17 Fe 4c 24 Fe 4c 7.46 .
17 Fe 4c 25 Fe 4c 5.84 .
17 Fe 4c 26 Fe 4c 11.20 .
17 Fe 4c 27 Fe 4c 5.71 .
17 Fe 4c 28 Fe 4c 2.80 .
17 Fe 4c 29 Fe 4c 9.39 .
17 Fe 4c 30 Fe 4c 7.74 .
17 Fe 4c 31 Fe 4c 2.67 .
17 Fe 4c 32 Fe 4c 4.65 .
18 Fe 4c 19 Fe 4c 6.32 .
18 Fe 4c 20 Fe 4c 11.37 .
18 Fe 4c 21 Fe 4c 4.72 .
18 Fe 4c 22 Fe 4c 9.82 .
18 Fe 4c 23 Fe 4c 7.46 .
18 Fe 4c 24 Fe 4c 2.41 .
18 Fe 4c 25 Fe 4c 11.20 .
18 Fe 4c 26 Fe 4c 5.84 .
18 Fe 4c 27 Fe 4c 2.80 .
18 Fe 4c 28 Fe 4c 5.71 .
18 Fe 4c 29 Fe 4c 7.74 .
18 Fe 4c 30 Fe 4c 9.39 .
18 Fe 4c 31 Fe 4c 4.65 .
18 Fe 4c 32 Fe 4c 2.67 .
19 Fe 4c 20 Fe 4c 5.87 .
19 Fe 4c 21 Fe 4c 2.41 .
19 Fe 4c 22 Fe 4c 7.46 .
19 Fe 4c 23 Fe 4c 9.82 .
19 Fe 4c 24 Fe 4c 4.72 .
19 Fe 4c 25 Fe 4c 5.71 .
19 Fe 4c 26 Fe 4c 2.80 .
19 Fe 4c 27 Fe 4c 5.84 .
19 Fe 4c 28 Fe 4c 11.20 .
19 Fe 4c 29 Fe 4c 2.67 .
19 Fe 4c 30 Fe 4c 4.65 .
19 Fe 4c 31 Fe 4c 9.39 .
19 Fe 4c 32 Fe 4c 7.74 .
20 Fe 4c 21 Fe 4c 7.46 .
20 Fe 4c 22 Fe 4c 2.41 .
20 Fe 4c 23 Fe 4c 4.72 .
20 Fe 4c 24 Fe 4c 9.82 .
20 Fe 4c 25 Fe 4c 2.80 .
20 Fe 4c 26 Fe 4c 5.71 .
20 Fe 4c 27 Fe 4c 11.20 .
20 Fe 4c 28 Fe 4c 5.84 .
20 Fe 4c 29 Fe 4c 4.65 .
20 Fe 4c 30 Fe 4c 2.67 .
20 Fe 4c 31 Fe 4c 7.74 .
20 Fe 4c 32 Fe 4c 9.39 .
21 Fe 4c 22 Fe 4c 8.53 .
21 Fe 4c 23 Fe 4c 11.37 .
21 Fe 4c 24 Fe 4c 4.03 .
21 Fe 4c 25 Fe 4c 6.74 .
21 Fe 4c 26 Fe 4c 2.52 .
21 Fe 4c 27 Fe 4c 4.87 .
21 Fe 4c 28 Fe 4c 10.04 .
21 Fe 4c 29 Fe 4c 3.20 .
21 Fe 4c 30 Fe 4c 5.47 .
21 Fe 4c 31 Fe 4c 8.24 .
21 Fe 4c 32 Fe 4c 6.71 .
22 Fe 4c 23 Fe 4c 4.03 .
22 Fe 4c 24 Fe 4c 11.37 .
22 Fe 4c 25 Fe 4c 2.52 .
22 Fe 4c 26 Fe 4c 6.74 .
22 Fe 4c 27 Fe 4c 10.04 .
22 Fe 4c 28 Fe 4c 4.87 .
22 Fe 4c 29 Fe 4c 5.47 .
22 Fe 4c 30 Fe 4c 3.20 .
22 Fe 4c 31 Fe 4c 6.71 .
22 Fe 4c 32 Fe 4c 8.24 .
23 Fe 4c 24 Fe 4c 8.53 .
23 Fe 4c 25 Fe 4c 4.87 .
23 Fe 4c 26 Fe 4c 10.04 .
23 Fe 4c 27 Fe 4c 6.74 .
23 Fe 4c 28 Fe 4c 2.52 .
23 Fe 4c 29 Fe 4c 8.24 .
23 Fe 4c 30 Fe 4c 6.71 .
23 Fe 4c 31 Fe 4c 3.20 .
23 Fe 4c 32 Fe 4c 5.47 .
24 Fe 4c 25 Fe 4c 10.04 .
24 Fe 4c 26 Fe 4c 4.87 .
24 Fe 4c 27 Fe 4c 2.52 .
24 Fe 4c 28 Fe 4c 6.74 .
24 Fe 4c 29 Fe 4c 6.71 .
24 Fe 4c 30 Fe 4c 8.24 .
24 Fe 4c 31 Fe 4c 5.47 .
24 Fe 4c 32 Fe 4c 3.20 .
25 Fe 4c 26 Fe 4c 5.55 .
25 Fe 4c 27 Fe 4c 11.37 .
25 Fe 4c 28 Fe 4c 6.63 .
25 Fe 4c 29 Fe 4c 3.54 .
25 Fe 4c 30 Fe 4c 2.57 .
25 Fe 4c 31 Fe 4c 7.91 .
25 Fe 4c 32 Fe 4c 9.96 .
26 Fe 4c 27 Fe 4c 6.63 .
26 Fe 4c 28 Fe 4c 11.37 .
26 Fe 4c 29 Fe 4c 2.57 .
26 Fe 4c 30 Fe 4c 3.54 .
26 Fe 4c 31 Fe 4c 9.96 .
26 Fe 4c 32 Fe 4c 7.91 .
27 Fe 4c 28 Fe 4c 5.55 .
27 Fe 4c 29 Fe 4c 7.91 .
27 Fe 4c 30 Fe 4c 9.96 .
27 Fe 4c 31 Fe 4c 3.54 .
27 Fe 4c 32 Fe 4c 2.57 .
28 Fe 4c 29 Fe 4c 9.96 .
28 Fe 4c 30 Fe 4c 7.91 .
28 Fe 4c 31 Fe 4c 2.57 .
28 Fe 4c 32 Fe 4c 3.54 .
29 Fe 4c 30 Fe 4c 2.75 .
29 Fe 4c 31 Fe 4c 11.37 .
29 Fe 4c 32 Fe 4c 9.71 .
30 Fe 4c 31 Fe 4c 9.71 .
30 Fe 4c 32 Fe 4c 11.37 .
31 Fe 4c 32 Fe 4c 2.75 .
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: