Material:

Fe7N

ID:

MMD-181

Explore database:

Compounds with the same formula: Fe7N (2 entries found)
Compounds with the same elements: Fe-N (38 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

Fe7N

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)

3.9250

b (Å)

22.6845

c (Å)

3.9180

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

348.846

Density (g/cm3)

7.710

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-12.8 meV/atom

Formation energy above hull

21.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe7N

2 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

63.81 μB/cell

Averaged magnetic moment

1.99 μB/atom

Magnetic polarization, Js = μ0Ms

2.13 T (= 1695.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.01 MJ/m3 (= -0.03 meV/cell)

Magnetic anisotropy constant, Kb-c

0.20 MJ/m3 (= 0.44 meV/cell)

Magnetic anisotropy constant, Kb-a

0.22 MJ/m3 (= 0.47 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.06

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 0.173580 0.250000 -0.03 . .
2 N 4c 0.000000 0.826420 0.750000 -0.03 . .
3 N 4c 0.500000 0.673580 0.250000 -0.03 . .
4 N 4c 0.500000 0.326420 0.750000 -0.03 . .
5 Fe 4c 0.000000 0.828320 0.250000 2.03 . .
6 Fe 4c 0.000000 0.171680 0.750000 2.03 . .
7 Fe 4c 0.500000 0.328320 0.250000 2.03 . .
8 Fe 4c 0.500000 0.671680 0.750000 2.03 . .
9 Fe 4c 0.000000 0.093000 0.250000 1.63 . .
10 Fe 4c 0.000000 0.907000 0.750000 1.63 . .
11 Fe 4c 0.500000 0.593000 0.250000 1.63 . .
12 Fe 4c 0.500000 0.407000 0.750000 1.63 . .
13 Fe 4c 0.000000 0.671610 0.250000 2.03 . .
14 Fe 4c 0.000000 0.328390 0.750000 2.03 . .
15 Fe 4c 0.500000 0.171610 0.250000 2.03 . .
16 Fe 4c 0.500000 0.828390 0.750000 2.03 . .
17 Fe 4c 0.000000 0.256390 0.250000 2.30 . .
18 Fe 4c 0.000000 0.743610 0.750000 2.30 . .
19 Fe 4c 0.500000 0.756390 0.250000 2.30 . .
20 Fe 4c 0.500000 0.243610 0.750000 2.30 . .
21 Fe 4c 0.000000 0.532470 0.250000 2.18 . .
22 Fe 4c 0.000000 0.467530 0.750000 2.18 . .
23 Fe 4c 0.500000 0.032470 0.250000 2.18 . .
24 Fe 4c 0.500000 0.967530 0.750000 2.18 . .
25 Fe 4c 0.000000 0.967330 0.250000 2.11 . .
26 Fe 4c 0.000000 0.032670 0.750000 2.11 . .
27 Fe 4c 0.500000 0.467330 0.250000 2.11 . .
28 Fe 4c 0.500000 0.532670 0.750000 2.11 . .
29 Fe 4c 0.000000 0.399410 0.250000 2.47 . .
30 Fe 4c 0.000000 0.600590 0.750000 2.47 . .
31 Fe 4c 0.500000 0.899410 0.250000 2.47 . .
32 Fe 4c 0.500000 0.100590 0.750000 2.47 . .
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 8.12 .
1 N 4c 3 N 4c 11.51 .
1 N 4c 4 N 4c 4.44 .
1 N 4c 5 Fe 4c 7.83 .
1 N 4c 6 Fe 4c 1.96 .
1 N 4c 7 Fe 4c 4.02 .
1 N 4c 8 Fe 4c 11.63 .
1 N 4c 9 Fe 4c 1.83 .
1 N 4c 10 Fe 4c 6.36 .
1 N 4c 11 Fe 4c 9.71 .
1 N 4c 12 Fe 4c 5.98 .
1 N 4c 13 Fe 4c 11.30 .
1 N 4c 14 Fe 4c 4.02 .
1 N 4c 15 Fe 4c 1.96 .
1 N 4c 16 Fe 4c 8.31 .
1 N 4c 17 Fe 4c 1.88 .
1 N 4c 18 Fe 4c 9.95 .
1 N 4c 19 Fe 4c 9.67 .
1 N 4c 20 Fe 4c 3.20 .
1 N 4c 21 Fe 4c 8.14 .
1 N 4c 22 Fe 4c 6.95 .
1 N 4c 23 Fe 4c 3.75 .
1 N 4c 24 Fe 4c 5.43 .
1 N 4c 25 Fe 4c 4.68 .
1 N 4c 26 Fe 4c 3.75 .
1 N 4c 27 Fe 4c 6.95 .
1 N 4c 28 Fe 4c 8.60 .
1 N 4c 29 Fe 4c 5.12 .
1 N 4c 30 Fe 4c 9.88 .
1 N 4c 31 Fe 4c 6.52 .
1 N 4c 32 Fe 4c 3.23 .
2 N 4c 3 N 4c 4.44 .
2 N 4c 4 N 4c 11.51 .
2 N 4c 5 Fe 4c 1.96 .
2 N 4c 6 Fe 4c 7.83 .
2 N 4c 7 Fe 4c 11.63 .
2 N 4c 8 Fe 4c 4.02 .
2 N 4c 9 Fe 4c 6.36 .
2 N 4c 10 Fe 4c 1.83 .
2 N 4c 11 Fe 4c 5.98 .
2 N 4c 12 Fe 4c 9.71 .
2 N 4c 13 Fe 4c 4.02 .
2 N 4c 14 Fe 4c 11.30 .
2 N 4c 15 Fe 4c 8.31 .
2 N 4c 16 Fe 4c 1.96 .
2 N 4c 17 Fe 4c 9.95 .
2 N 4c 18 Fe 4c 1.88 .
2 N 4c 19 Fe 4c 3.20 .
2 N 4c 20 Fe 4c 9.67 .
2 N 4c 21 Fe 4c 6.95 .
2 N 4c 22 Fe 4c 8.14 .
2 N 4c 23 Fe 4c 5.43 .
2 N 4c 24 Fe 4c 3.75 .
2 N 4c 25 Fe 4c 3.75 .
2 N 4c 26 Fe 4c 4.68 .
2 N 4c 27 Fe 4c 8.60 .
2 N 4c 28 Fe 4c 6.95 .
2 N 4c 29 Fe 4c 9.88 .
2 N 4c 30 Fe 4c 5.12 .
2 N 4c 31 Fe 4c 3.23 .
2 N 4c 32 Fe 4c 6.52 .
3 N 4c 4 N 4c 8.12 .
3 N 4c 5 Fe 4c 4.02 .
3 N 4c 6 Fe 4c 11.63 .
3 N 4c 7 Fe 4c 7.83 .
3 N 4c 8 Fe 4c 1.96 .
3 N 4c 9 Fe 4c 9.71 .
3 N 4c 10 Fe 4c 5.98 .
3 N 4c 11 Fe 4c 1.83 .
3 N 4c 12 Fe 4c 6.36 .
3 N 4c 13 Fe 4c 1.96 .
3 N 4c 14 Fe 4c 8.31 .
3 N 4c 15 Fe 4c 11.30 .
3 N 4c 16 Fe 4c 4.02 .
3 N 4c 17 Fe 4c 9.67 .
3 N 4c 18 Fe 4c 3.20 .
3 N 4c 19 Fe 4c 1.88 .
3 N 4c 20 Fe 4c 9.95 .
3 N 4c 21 Fe 4c 3.75 .
3 N 4c 22 Fe 4c 5.43 .
3 N 4c 23 Fe 4c 8.14 .
3 N 4c 24 Fe 4c 6.95 .
3 N 4c 25 Fe 4c 6.95 .
3 N 4c 26 Fe 4c 8.60 .
3 N 4c 27 Fe 4c 4.68 .
3 N 4c 28 Fe 4c 3.75 .
3 N 4c 29 Fe 4c 6.52 .
3 N 4c 30 Fe 4c 3.23 .
3 N 4c 31 Fe 4c 5.12 .
3 N 4c 32 Fe 4c 9.88 .
4 N 4c 5 Fe 4c 11.63 .
4 N 4c 6 Fe 4c 4.02 .
4 N 4c 7 Fe 4c 1.96 .
4 N 4c 8 Fe 4c 7.83 .
4 N 4c 9 Fe 4c 5.98 .
4 N 4c 10 Fe 4c 9.71 .
4 N 4c 11 Fe 4c 6.36 .
4 N 4c 12 Fe 4c 1.83 .
4 N 4c 13 Fe 4c 8.31 .
4 N 4c 14 Fe 4c 1.96 .
4 N 4c 15 Fe 4c 4.02 .
4 N 4c 16 Fe 4c 11.30 .
4 N 4c 17 Fe 4c 3.20 .
4 N 4c 18 Fe 4c 9.67 .
4 N 4c 19 Fe 4c 9.95 .
4 N 4c 20 Fe 4c 1.88 .
4 N 4c 21 Fe 4c 5.43 .
4 N 4c 22 Fe 4c 3.75 .
4 N 4c 23 Fe 4c 6.95 .
4 N 4c 24 Fe 4c 8.14 .
4 N 4c 25 Fe 4c 8.60 .
4 N 4c 26 Fe 4c 6.95 .
4 N 4c 27 Fe 4c 3.75 .
4 N 4c 28 Fe 4c 4.68 .
4 N 4c 29 Fe 4c 3.23 .
4 N 4c 30 Fe 4c 6.52 .
4 N 4c 31 Fe 4c 9.88 .
4 N 4c 32 Fe 4c 5.12 .
5 Fe 4c 6 Fe 4c 8.03 .
5 Fe 4c 7 Fe 4c 11.51 .
5 Fe 4c 8 Fe 4c 4.51 .
5 Fe 4c 9 Fe 4c 6.00 .
5 Fe 4c 10 Fe 4c 2.65 .
5 Fe 4c 11 Fe 4c 5.69 .
5 Fe 4c 12 Fe 4c 9.95 .
5 Fe 4c 13 Fe 4c 3.55 .
5 Fe 4c 14 Fe 4c 11.51 .
5 Fe 4c 15 Fe 4c 8.03 .
5 Fe 4c 16 Fe 4c 2.77 .
5 Fe 4c 17 Fe 4c 9.71 .
5 Fe 4c 18 Fe 4c 2.74 .
5 Fe 4c 19 Fe 4c 2.55 .
5 Fe 4c 20 Fe 4c 9.82 .
5 Fe 4c 21 Fe 4c 6.71 .
5 Fe 4c 22 Fe 4c 8.42 .
5 Fe 4c 23 Fe 4c 5.03 .
5 Fe 4c 24 Fe 4c 4.20 .
5 Fe 4c 25 Fe 4c 3.15 .
5 Fe 4c 26 Fe 4c 5.03 .
5 Fe 4c 27 Fe 4c 8.42 .
5 Fe 4c 28 Fe 4c 7.26 .
5 Fe 4c 29 Fe 4c 9.73 .
5 Fe 4c 30 Fe 4c 5.52 .
5 Fe 4c 31 Fe 4c 2.54 .
5 Fe 4c 32 Fe 4c 6.77 .
6 Fe 4c 7 Fe 4c 4.51 .
6 Fe 4c 8 Fe 4c 11.51 .
6 Fe 4c 9 Fe 4c 2.65 .
6 Fe 4c 10 Fe 4c 6.00 .
6 Fe 4c 11 Fe 4c 9.95 .
6 Fe 4c 12 Fe 4c 5.69 .
6 Fe 4c 13 Fe 4c 11.51 .
6 Fe 4c 14 Fe 4c 3.55 .
6 Fe 4c 15 Fe 4c 2.77 .
6 Fe 4c 16 Fe 4c 8.03 .
6 Fe 4c 17 Fe 4c 2.74 .
6 Fe 4c 18 Fe 4c 9.71 .
6 Fe 4c 19 Fe 4c 9.82 .
6 Fe 4c 20 Fe 4c 2.55 .
6 Fe 4c 21 Fe 4c 8.42 .
6 Fe 4c 22 Fe 4c 6.71 .
6 Fe 4c 23 Fe 4c 4.20 .
6 Fe 4c 24 Fe 4c 5.03 .
6 Fe 4c 25 Fe 4c 5.03 .
6 Fe 4c 26 Fe 4c 3.15 .
6 Fe 4c 27 Fe 4c 7.26 .
6 Fe 4c 28 Fe 4c 8.42 .
6 Fe 4c 29 Fe 4c 5.52 .
6 Fe 4c 30 Fe 4c 9.73 .
6 Fe 4c 31 Fe 4c 6.77 .
6 Fe 4c 32 Fe 4c 2.54 .
7 Fe 4c 8 Fe 4c 8.03 .
7 Fe 4c 9 Fe 4c 5.69 .
7 Fe 4c 10 Fe 4c 9.95 .
7 Fe 4c 11 Fe 4c 6.00 .
7 Fe 4c 12 Fe 4c 2.65 .
7 Fe 4c 13 Fe 4c 8.03 .
7 Fe 4c 14 Fe 4c 2.77 .
7 Fe 4c 15 Fe 4c 3.55 .
7 Fe 4c 16 Fe 4c 11.51 .
7 Fe 4c 17 Fe 4c 2.55 .
7 Fe 4c 18 Fe 4c 9.82 .
7 Fe 4c 19 Fe 4c 9.71 .
7 Fe 4c 20 Fe 4c 2.74 .
7 Fe 4c 21 Fe 4c 5.03 .
7 Fe 4c 22 Fe 4c 4.20 .
7 Fe 4c 23 Fe 4c 6.71 .
7 Fe 4c 24 Fe 4c 8.42 .
7 Fe 4c 25 Fe 4c 8.42 .
7 Fe 4c 26 Fe 4c 7.26 .
7 Fe 4c 27 Fe 4c 3.15 .
7 Fe 4c 28 Fe 4c 5.03 .
7 Fe 4c 29 Fe 4c 2.54 .
7 Fe 4c 30 Fe 4c 6.77 .
7 Fe 4c 31 Fe 4c 9.73 .
7 Fe 4c 32 Fe 4c 5.52 .
8 Fe 4c 9 Fe 4c 9.95 .
8 Fe 4c 10 Fe 4c 5.69 .
8 Fe 4c 11 Fe 4c 2.65 .
8 Fe 4c 12 Fe 4c 6.00 .
8 Fe 4c 13 Fe 4c 2.77 .
8 Fe 4c 14 Fe 4c 8.03 .
8 Fe 4c 15 Fe 4c 11.51 .
8 Fe 4c 16 Fe 4c 3.55 .
8 Fe 4c 17 Fe 4c 9.82 .
8 Fe 4c 18 Fe 4c 2.55 .
8 Fe 4c 19 Fe 4c 2.74 .
8 Fe 4c 20 Fe 4c 9.71 .
8 Fe 4c 21 Fe 4c 4.20 .
8 Fe 4c 22 Fe 4c 5.03 .
8 Fe 4c 23 Fe 4c 8.42 .
8 Fe 4c 24 Fe 4c 6.71 .
8 Fe 4c 25 Fe 4c 7.26 .
8 Fe 4c 26 Fe 4c 8.42 .
8 Fe 4c 27 Fe 4c 5.03 .
8 Fe 4c 28 Fe 4c 3.15 .
8 Fe 4c 29 Fe 4c 6.77 .
8 Fe 4c 30 Fe 4c 2.54 .
8 Fe 4c 31 Fe 4c 5.52 .
8 Fe 4c 32 Fe 4c 9.73 .
9 Fe 4c 10 Fe 4c 4.65 .
9 Fe 4c 11 Fe 4c 11.51 .
9 Fe 4c 12 Fe 4c 7.64 .
9 Fe 4c 13 Fe 4c 9.56 .
9 Fe 4c 14 Fe 4c 5.69 .
9 Fe 4c 15 Fe 4c 2.65 .
9 Fe 4c 16 Fe 4c 6.61 .
9 Fe 4c 17 Fe 4c 3.71 .
9 Fe 4c 18 Fe 4c 8.16 .
9 Fe 4c 19 Fe 4c 7.88 .
9 Fe 4c 20 Fe 4c 4.40 .
9 Fe 4c 21 Fe 4c 9.97 .
9 Fe 4c 22 Fe 4c 8.72 .
9 Fe 4c 23 Fe 4c 2.40 .
9 Fe 4c 24 Fe 4c 3.97 .
9 Fe 4c 25 Fe 4c 2.85 .
9 Fe 4c 26 Fe 4c 2.39 .
9 Fe 4c 27 Fe 4c 8.72 .
9 Fe 4c 28 Fe 4c 10.35 .
9 Fe 4c 29 Fe 4c 6.95 .
9 Fe 4c 30 Fe 4c 11.34 .
9 Fe 4c 31 Fe 4c 4.81 .
9 Fe 4c 32 Fe 4c 2.78 .
10 Fe 4c 11 Fe 4c 7.64 .
10 Fe 4c 12 Fe 4c 11.51 .
10 Fe 4c 13 Fe 4c 5.69 .
10 Fe 4c 14 Fe 4c 9.56 .
10 Fe 4c 15 Fe 4c 6.61 .
10 Fe 4c 16 Fe 4c 2.65 .
10 Fe 4c 17 Fe 4c 8.16 .
10 Fe 4c 18 Fe 4c 3.71 .
10 Fe 4c 19 Fe 4c 4.40 .
10 Fe 4c 20 Fe 4c 7.88 .
10 Fe 4c 21 Fe 4c 8.72 .
10 Fe 4c 22 Fe 4c 9.97 .
10 Fe 4c 23 Fe 4c 3.97 .
10 Fe 4c 24 Fe 4c 2.40 .
10 Fe 4c 25 Fe 4c 2.39 .
10 Fe 4c 26 Fe 4c 2.85 .
10 Fe 4c 27 Fe 4c 10.35 .
10 Fe 4c 28 Fe 4c 8.72 .
10 Fe 4c 29 Fe 4c 11.34 .
10 Fe 4c 30 Fe 4c 6.95 .
10 Fe 4c 31 Fe 4c 2.78 .
10 Fe 4c 32 Fe 4c 4.81 .
11 Fe 4c 12 Fe 4c 4.65 .
11 Fe 4c 13 Fe 4c 2.65 .
11 Fe 4c 14 Fe 4c 6.61 .
11 Fe 4c 15 Fe 4c 9.56 .
11 Fe 4c 16 Fe 4c 5.69 .
11 Fe 4c 17 Fe 4c 7.88 .
11 Fe 4c 18 Fe 4c 4.40 .
11 Fe 4c 19 Fe 4c 3.71 .
11 Fe 4c 20 Fe 4c 8.16 .
11 Fe 4c 21 Fe 4c 2.40 .
11 Fe 4c 22 Fe 4c 3.97 .
11 Fe 4c 23 Fe 4c 9.97 .
11 Fe 4c 24 Fe 4c 8.72 .
11 Fe 4c 25 Fe 4c 8.72 .
11 Fe 4c 26 Fe 4c 10.35 .
11 Fe 4c 27 Fe 4c 2.85 .
11 Fe 4c 28 Fe 4c 2.39 .
11 Fe 4c 29 Fe 4c 4.81 .
11 Fe 4c 30 Fe 4c 2.78 .
11 Fe 4c 31 Fe 4c 6.95 .
11 Fe 4c 32 Fe 4c 11.34 .
12 Fe 4c 13 Fe 4c 6.61 .
12 Fe 4c 14 Fe 4c 2.65 .
12 Fe 4c 15 Fe 4c 5.69 .
12 Fe 4c 16 Fe 4c 9.56 .
12 Fe 4c 17 Fe 4c 4.40 .
12 Fe 4c 18 Fe 4c 7.88 .
12 Fe 4c 19 Fe 4c 8.16 .
12 Fe 4c 20 Fe 4c 3.71 .
12 Fe 4c 21 Fe 4c 3.97 .
12 Fe 4c 22 Fe 4c 2.40 .
12 Fe 4c 23 Fe 4c 8.72 .
12 Fe 4c 24 Fe 4c 9.97 .
12 Fe 4c 25 Fe 4c 10.35 .
12 Fe 4c 26 Fe 4c 8.72 .
12 Fe 4c 27 Fe 4c 2.39 .
12 Fe 4c 28 Fe 4c 2.85 .
12 Fe 4c 29 Fe 4c 2.78 .
12 Fe 4c 30 Fe 4c 4.81 .
12 Fe 4c 31 Fe 4c 11.34 .
12 Fe 4c 32 Fe 4c 6.95 .
13 Fe 4c 14 Fe 4c 8.03 .
13 Fe 4c 15 Fe 4c 11.51 .
13 Fe 4c 16 Fe 4c 4.51 .
13 Fe 4c 17 Fe 4c 9.42 .
13 Fe 4c 18 Fe 4c 2.55 .
13 Fe 4c 19 Fe 4c 2.75 .
13 Fe 4c 20 Fe 4c 10.10 .
13 Fe 4c 21 Fe 4c 3.16 .
13 Fe 4c 22 Fe 4c 5.03 .
13 Fe 4c 23 Fe 4c 8.42 .
13 Fe 4c 24 Fe 4c 7.26 .
13 Fe 4c 25 Fe 4c 6.71 .
13 Fe 4c 26 Fe 4c 8.42 .
13 Fe 4c 27 Fe 4c 5.03 .
13 Fe 4c 28 Fe 4c 4.20 .
13 Fe 4c 29 Fe 4c 6.17 .
13 Fe 4c 30 Fe 4c 2.54 .
13 Fe 4c 31 Fe 4c 5.53 .
13 Fe 4c 32 Fe 4c 10.12 .
14 Fe 4c 15 Fe 4c 4.51 .
14 Fe 4c 16 Fe 4c 11.51 .
14 Fe 4c 17 Fe 4c 2.55 .
14 Fe 4c 18 Fe 4c 9.42 .
14 Fe 4c 19 Fe 4c 10.10 .
14 Fe 4c 20 Fe 4c 2.75 .
14 Fe 4c 21 Fe 4c 5.03 .
14 Fe 4c 22 Fe 4c 3.16 .
14 Fe 4c 23 Fe 4c 7.26 .
14 Fe 4c 24 Fe 4c 8.42 .
14 Fe 4c 25 Fe 4c 8.42 .
14 Fe 4c 26 Fe 4c 6.71 .
14 Fe 4c 27 Fe 4c 4.20 .
14 Fe 4c 28 Fe 4c 5.03 .
14 Fe 4c 29 Fe 4c 2.54 .
14 Fe 4c 30 Fe 4c 6.17 .
14 Fe 4c 31 Fe 4c 10.12 .
14 Fe 4c 32 Fe 4c 5.53 .
15 Fe 4c 16 Fe 4c 8.03 .
15 Fe 4c 17 Fe 4c 2.75 .
15 Fe 4c 18 Fe 4c 10.10 .
15 Fe 4c 19 Fe 4c 9.42 .
15 Fe 4c 20 Fe 4c 2.55 .
15 Fe 4c 21 Fe 4c 8.42 .
15 Fe 4c 22 Fe 4c 7.26 .
15 Fe 4c 23 Fe 4c 3.16 .
15 Fe 4c 24 Fe 4c 5.03 .
15 Fe 4c 25 Fe 4c 5.03 .
15 Fe 4c 26 Fe 4c 4.20 .
15 Fe 4c 27 Fe 4c 6.71 .
15 Fe 4c 28 Fe 4c 8.42 .
15 Fe 4c 29 Fe 4c 5.53 .
15 Fe 4c 30 Fe 4c 10.12 .
15 Fe 4c 31 Fe 4c 6.17 .
15 Fe 4c 32 Fe 4c 2.54 .
16 Fe 4c 17 Fe 4c 10.10 .
16 Fe 4c 18 Fe 4c 2.75 .
16 Fe 4c 19 Fe 4c 2.55 .
16 Fe 4c 20 Fe 4c 9.42 .
16 Fe 4c 21 Fe 4c 7.26 .
16 Fe 4c 22 Fe 4c 8.42 .
16 Fe 4c 23 Fe 4c 5.03 .
16 Fe 4c 24 Fe 4c 3.16 .
16 Fe 4c 25 Fe 4c 4.20 .
16 Fe 4c 26 Fe 4c 5.03 .
16 Fe 4c 27 Fe 4c 8.42 .
16 Fe 4c 28 Fe 4c 6.71 .
16 Fe 4c 29 Fe 4c 10.12 .
16 Fe 4c 30 Fe 4c 5.53 .
16 Fe 4c 31 Fe 4c 2.54 .
16 Fe 4c 32 Fe 4c 6.17 .
17 Fe 4c 18 Fe 4c 11.22 .
17 Fe 4c 19 Fe 4c 11.51 .
17 Fe 4c 20 Fe 4c 2.79 .
17 Fe 4c 21 Fe 4c 6.26 .
17 Fe 4c 22 Fe 4c 5.17 .
17 Fe 4c 23 Fe 4c 5.45 .
17 Fe 4c 24 Fe 4c 7.12 .
17 Fe 4c 25 Fe 4c 6.56 .
17 Fe 4c 26 Fe 4c 5.44 .
17 Fe 4c 27 Fe 4c 5.17 .
17 Fe 4c 28 Fe 4c 6.85 .
17 Fe 4c 29 Fe 4c 3.24 .
17 Fe 4c 30 Fe 4c 8.05 .
17 Fe 4c 31 Fe 4c 8.33 .
17 Fe 4c 32 Fe 4c 4.49 .
18 Fe 4c 19 Fe 4c 2.79 .
18 Fe 4c 20 Fe 4c 11.51 .
18 Fe 4c 21 Fe 4c 5.17 .
18 Fe 4c 22 Fe 4c 6.26 .
18 Fe 4c 23 Fe 4c 7.12 .
18 Fe 4c 24 Fe 4c 5.45 .
18 Fe 4c 25 Fe 4c 5.44 .
18 Fe 4c 26 Fe 4c 6.56 .
18 Fe 4c 27 Fe 4c 6.85 .
18 Fe 4c 28 Fe 4c 5.17 .
18 Fe 4c 29 Fe 4c 8.05 .
18 Fe 4c 30 Fe 4c 3.24 .
18 Fe 4c 31 Fe 4c 4.49 .
18 Fe 4c 32 Fe 4c 8.33 .
19 Fe 4c 20 Fe 4c 11.22 .
19 Fe 4c 21 Fe 4c 5.45 .
19 Fe 4c 22 Fe 4c 7.12 .
19 Fe 4c 23 Fe 4c 6.26 .
19 Fe 4c 24 Fe 4c 5.17 .
19 Fe 4c 25 Fe 4c 5.17 .
19 Fe 4c 26 Fe 4c 6.85 .
19 Fe 4c 27 Fe 4c 6.56 .
19 Fe 4c 28 Fe 4c 5.44 .
19 Fe 4c 29 Fe 4c 8.33 .
19 Fe 4c 30 Fe 4c 4.49 .
19 Fe 4c 31 Fe 4c 3.24 .
19 Fe 4c 32 Fe 4c 8.05 .
20 Fe 4c 21 Fe 4c 7.12 .
20 Fe 4c 22 Fe 4c 5.45 .
20 Fe 4c 23 Fe 4c 5.17 .
20 Fe 4c 24 Fe 4c 6.26 .
20 Fe 4c 25 Fe 4c 6.85 .
20 Fe 4c 26 Fe 4c 5.17 .
20 Fe 4c 27 Fe 4c 5.44 .
20 Fe 4c 28 Fe 4c 6.56 .
20 Fe 4c 29 Fe 4c 4.49 .
20 Fe 4c 30 Fe 4c 8.33 .
20 Fe 4c 31 Fe 4c 8.05 .
20 Fe 4c 32 Fe 4c 3.24 .
21 Fe 4c 22 Fe 4c 2.45 .
21 Fe 4c 23 Fe 4c 11.51 .
21 Fe 4c 24 Fe 4c 10.25 .
21 Fe 4c 25 Fe 4c 9.86 .
21 Fe 4c 26 Fe 4c 11.51 .
21 Fe 4c 27 Fe 4c 2.46 .
21 Fe 4c 28 Fe 4c 2.77 .
21 Fe 4c 29 Fe 4c 3.02 .
21 Fe 4c 30 Fe 4c 2.50 .
21 Fe 4c 31 Fe 4c 8.55 .
21 Fe 4c 32 Fe 4c 10.18 .
22 Fe 4c 23 Fe 4c 10.25 .
22 Fe 4c 24 Fe 4c 11.51 .
22 Fe 4c 25 Fe 4c 11.51 .
22 Fe 4c 26 Fe 4c 9.86 .
22 Fe 4c 27 Fe 4c 2.77 .
22 Fe 4c 28 Fe 4c 2.46 .
22 Fe 4c 29 Fe 4c 2.50 .
22 Fe 4c 30 Fe 4c 3.02 .
22 Fe 4c 31 Fe 4c 10.18 .
22 Fe 4c 32 Fe 4c 8.55 .
23 Fe 4c 24 Fe 4c 2.45 .
23 Fe 4c 25 Fe 4c 2.46 .
23 Fe 4c 26 Fe 4c 2.77 .
23 Fe 4c 27 Fe 4c 9.86 .
23 Fe 4c 28 Fe 4c 11.51 .
23 Fe 4c 29 Fe 4c 8.55 .
23 Fe 4c 30 Fe 4c 10.18 .
23 Fe 4c 31 Fe 4c 3.02 .
23 Fe 4c 32 Fe 4c 2.50 .
24 Fe 4c 25 Fe 4c 2.77 .
24 Fe 4c 26 Fe 4c 2.46 .
24 Fe 4c 27 Fe 4c 11.51 .
24 Fe 4c 28 Fe 4c 9.86 .
24 Fe 4c 29 Fe 4c 10.18 .
24 Fe 4c 30 Fe 4c 8.55 .
24 Fe 4c 31 Fe 4c 2.50 .
24 Fe 4c 32 Fe 4c 3.02 .
25 Fe 4c 26 Fe 4c 2.46 .
25 Fe 4c 27 Fe 4c 11.51 .
25 Fe 4c 28 Fe 4c 10.24 .
25 Fe 4c 29 Fe 4c 9.80 .
25 Fe 4c 30 Fe 4c 8.55 .
25 Fe 4c 31 Fe 4c 2.50 .
25 Fe 4c 32 Fe 4c 4.10 .
26 Fe 4c 27 Fe 4c 10.24 .
26 Fe 4c 28 Fe 4c 11.51 .
26 Fe 4c 29 Fe 4c 8.55 .
26 Fe 4c 30 Fe 4c 9.80 .
26 Fe 4c 31 Fe 4c 4.10 .
26 Fe 4c 32 Fe 4c 2.50 .
27 Fe 4c 28 Fe 4c 2.46 .
27 Fe 4c 29 Fe 4c 2.50 .
27 Fe 4c 30 Fe 4c 4.10 .
27 Fe 4c 31 Fe 4c 9.80 .
27 Fe 4c 32 Fe 4c 8.55 .
28 Fe 4c 29 Fe 4c 4.10 .
28 Fe 4c 30 Fe 4c 2.50 .
28 Fe 4c 31 Fe 4c 8.55 .
28 Fe 4c 32 Fe 4c 9.80 .
29 Fe 4c 30 Fe 4c 4.97 .
29 Fe 4c 31 Fe 4c 11.51 .
29 Fe 4c 32 Fe 4c 7.32 .
30 Fe 4c 31 Fe 4c 7.32 .
30 Fe 4c 32 Fe 4c 11.51 .
31 Fe 4c 32 Fe 4c 4.97 .
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: