Material:

Fe7N

ID:

MMD-182

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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 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

9

Structure search

AGA search

Lattice parameters:

a (Å)

22.9895

b (Å)

3.9110

c (Å)

3.9180

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

352.275

Density (g/cm3)

7.635

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-11.1 meV/atom

Formation energy above hull

22.9 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

63.94 μB/cell

Averaged magnetic moment

2.00 μB/atom

Magnetic polarization, Js = μ0Ms

2.12 T (= 1687.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.36 MJ/m3 (= -0.79 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.02 MJ/m3 (= -0.05 meV/cell)

Magnetic anisotropy constant, Kb-a

0.34 MJ/m3 (= 0.74 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.32

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.079940 0.000000 0.000000 -0.02 . .
2 N 4i 0.920060 0.000000 0.000000 -0.02 . .
3 N 4i 0.579940 0.500000 0.000000 -0.02 . .
4 N 4i 0.420060 0.500000 0.000000 -0.02 . .
5 Fe 4i 0.717640 0.000000 0.000000 2.10 . .
6 Fe 4i 0.282360 0.000000 0.000000 2.10 . .
7 Fe 4i 0.217640 0.500000 0.000000 2.10 . .
8 Fe 4i 0.782360 0.500000 0.000000 2.10 . .
9 Fe 2c 0.500000 0.000000 0.500000 2.68 . .
10 Fe 2c 0.000000 0.500000 0.500000 2.68 . .
11 Fe 4j 0.649800 0.000000 0.500000 2.47 . .
12 Fe 4j 0.350200 0.000000 0.500000 2.47 . .
13 Fe 4j 0.149800 0.500000 0.500000 2.47 . .
14 Fe 4j 0.850200 0.500000 0.500000 2.47 . .
15 Fe 4j 0.781960 0.000000 0.500000 2.18 . .
16 Fe 4j 0.218040 0.000000 0.500000 2.18 . .
17 Fe 4j 0.281960 0.500000 0.500000 2.18 . .
18 Fe 4j 0.718040 0.500000 0.500000 2.18 . .
19 Fe 4i 0.420640 0.000000 0.000000 2.08 . .
20 Fe 4i 0.579360 0.000000 0.000000 2.08 . .
21 Fe 4i 0.920640 0.500000 0.000000 2.08 . .
22 Fe 4i 0.079360 0.500000 0.000000 2.08 . .
23 Fe 4i 0.158840 0.000000 0.000000 1.55 . .
24 Fe 4i 0.841160 0.000000 0.000000 1.55 . .
25 Fe 4i 0.658840 0.500000 0.000000 1.55 . .
26 Fe 4i 0.341160 0.500000 0.000000 1.55 . .
27 Fe 4j 0.920800 0.000000 0.500000 2.07 . .
28 Fe 4j 0.079200 0.000000 0.500000 2.07 . .
29 Fe 4j 0.420800 0.500000 0.500000 2.07 . .
30 Fe 4j 0.579200 0.500000 0.500000 2.07 . .
31 Fe 2a 0.000000 0.000000 0.000000 1.83 . .
32 Fe 2a 0.500000 0.500000 0.000000 1.83 . .
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 3.68 .
1 N 4i 3 N 4i 11.66 .
1 N 4i 4 N 4i 8.06 .
1 N 4i 5 Fe 4i 8.33 .
1 N 4i 6 Fe 4i 4.65 .
1 N 4i 7 Fe 4i 3.72 .
1 N 4i 8 Fe 4i 7.12 .
1 N 4i 9 Fe 2c 9.85 .
1 N 4i 10 Fe 2c 3.32 .
1 N 4i 11 Fe 4j 10.08 .
1 N 4i 12 Fe 4j 6.51 .
1 N 4i 13 Fe 4j 3.20 .
1 N 4i 14 Fe 4j 5.96 .
1 N 4i 15 Fe 4j 7.13 .
1 N 4i 16 Fe 4j 3.73 .
1 N 4i 17 Fe 4j 5.41 .
1 N 4i 18 Fe 4j 8.77 .
1 N 4i 19 Fe 4i 7.83 .
1 N 4i 20 Fe 4i 11.48 .
1 N 4i 21 Fe 4i 4.15 .
1 N 4i 22 Fe 4i 1.96 .
1 N 4i 23 Fe 4i 1.81 .
1 N 4i 24 Fe 4i 5.49 .
1 N 4i 25 Fe 4i 9.88 .
1 N 4i 26 Fe 4i 6.32 .
1 N 4i 27 Fe 4j 4.15 .
1 N 4i 28 Fe 4j 1.96 .
1 N 4i 29 Fe 4j 8.31 .
1 N 4i 30 Fe 4j 11.81 .
1 N 4i 31 Fe 2a 1.84 .
1 N 4i 32 Fe 2a 9.85 .
2 N 4i 3 N 4i 8.06 .
2 N 4i 4 N 4i 11.66 .
2 N 4i 5 Fe 4i 4.65 .
2 N 4i 6 Fe 4i 8.33 .
2 N 4i 7 Fe 4i 7.12 .
2 N 4i 8 Fe 4i 3.72 .
2 N 4i 9 Fe 2c 9.85 .
2 N 4i 10 Fe 2c 3.32 .
2 N 4i 11 Fe 4j 6.51 .
2 N 4i 12 Fe 4j 10.08 .
2 N 4i 13 Fe 4j 5.96 .
2 N 4i 14 Fe 4j 3.20 .
2 N 4i 15 Fe 4j 3.73 .
2 N 4i 16 Fe 4j 7.13 .
2 N 4i 17 Fe 4j 8.77 .
2 N 4i 18 Fe 4j 5.41 .
2 N 4i 19 Fe 4i 11.48 .
2 N 4i 20 Fe 4i 7.83 .
2 N 4i 21 Fe 4i 1.96 .
2 N 4i 22 Fe 4i 4.15 .
2 N 4i 23 Fe 4i 5.49 .
2 N 4i 24 Fe 4i 1.81 .
2 N 4i 25 Fe 4i 6.32 .
2 N 4i 26 Fe 4i 9.88 .
2 N 4i 27 Fe 4j 1.96 .
2 N 4i 28 Fe 4j 4.15 .
2 N 4i 29 Fe 4j 11.81 .
2 N 4i 30 Fe 4j 8.31 .
2 N 4i 31 Fe 2a 1.84 .
2 N 4i 32 Fe 2a 9.85 .
3 N 4i 4 N 4i 3.68 .
3 N 4i 5 Fe 4i 3.72 .
3 N 4i 6 Fe 4i 7.12 .
3 N 4i 7 Fe 4i 8.33 .
3 N 4i 8 Fe 4i 4.65 .
3 N 4i 9 Fe 2c 3.32 .
3 N 4i 10 Fe 2c 9.85 .
3 N 4i 11 Fe 4j 3.20 .
3 N 4i 12 Fe 4j 5.96 .
3 N 4i 13 Fe 4j 10.08 .
3 N 4i 14 Fe 4j 6.51 .
3 N 4i 15 Fe 4j 5.41 .
3 N 4i 16 Fe 4j 8.77 .
3 N 4i 17 Fe 4j 7.13 .
3 N 4i 18 Fe 4j 3.73 .
3 N 4i 19 Fe 4i 4.15 .
3 N 4i 20 Fe 4i 1.96 .
3 N 4i 21 Fe 4i 7.83 .
3 N 4i 22 Fe 4i 11.48 .
3 N 4i 23 Fe 4i 9.88 .
3 N 4i 24 Fe 4i 6.32 .
3 N 4i 25 Fe 4i 1.81 .
3 N 4i 26 Fe 4i 5.49 .
3 N 4i 27 Fe 4j 8.31 .
3 N 4i 28 Fe 4j 11.81 .
3 N 4i 29 Fe 4j 4.15 .
3 N 4i 30 Fe 4j 1.96 .
3 N 4i 31 Fe 2a 9.85 .
3 N 4i 32 Fe 2a 1.84 .
4 N 4i 5 Fe 4i 7.12 .
4 N 4i 6 Fe 4i 3.72 .
4 N 4i 7 Fe 4i 4.65 .
4 N 4i 8 Fe 4i 8.33 .
4 N 4i 9 Fe 2c 3.32 .
4 N 4i 10 Fe 2c 9.85 .
4 N 4i 11 Fe 4j 5.96 .
4 N 4i 12 Fe 4j 3.20 .
4 N 4i 13 Fe 4j 6.51 .
4 N 4i 14 Fe 4j 10.08 .
4 N 4i 15 Fe 4j 8.77 .
4 N 4i 16 Fe 4j 5.41 .
4 N 4i 17 Fe 4j 3.73 .
4 N 4i 18 Fe 4j 7.13 .
4 N 4i 19 Fe 4i 1.96 .
4 N 4i 20 Fe 4i 4.15 .
4 N 4i 21 Fe 4i 11.48 .
4 N 4i 22 Fe 4i 7.83 .
4 N 4i 23 Fe 4i 6.32 .
4 N 4i 24 Fe 4i 9.88 .
4 N 4i 25 Fe 4i 5.49 .
4 N 4i 26 Fe 4i 1.81 .
4 N 4i 27 Fe 4j 11.81 .
4 N 4i 28 Fe 4j 8.31 .
4 N 4i 29 Fe 4j 1.96 .
4 N 4i 30 Fe 4j 4.15 .
4 N 4i 31 Fe 2a 9.85 .
4 N 4i 32 Fe 2a 1.84 .
5 Fe 4i 6 Fe 4i 10.01 .
5 Fe 4i 7 Fe 4i 11.66 .
5 Fe 4i 8 Fe 4i 2.46 .
5 Fe 4i 9 Fe 2c 5.37 .
5 Fe 4i 10 Fe 2c 7.06 .
5 Fe 4i 11 Fe 4j 2.50 .
5 Fe 4i 12 Fe 4j 8.67 .
5 Fe 4i 13 Fe 4j 10.31 .
5 Fe 4i 14 Fe 4j 4.12 .
5 Fe 4i 15 Fe 4j 2.45 .
5 Fe 4i 16 Fe 4j 11.65 .
5 Fe 4i 17 Fe 4j 10.39 .
5 Fe 4i 18 Fe 4j 2.77 .
5 Fe 4i 19 Fe 4i 6.83 .
5 Fe 4i 20 Fe 4i 3.18 .
5 Fe 4i 21 Fe 4i 5.06 .
5 Fe 4i 22 Fe 4i 8.54 .
5 Fe 4i 23 Fe 4i 10.14 .
5 Fe 4i 24 Fe 4i 2.84 .
5 Fe 4i 25 Fe 4i 2.38 .
5 Fe 4i 26 Fe 4i 8.87 .
5 Fe 4i 27 Fe 4j 5.06 .
5 Fe 4i 28 Fe 4j 8.54 .
5 Fe 4i 29 Fe 4j 7.36 .
5 Fe 4i 30 Fe 4j 4.22 .
5 Fe 4i 31 Fe 2a 6.49 .
5 Fe 4i 32 Fe 2a 5.37 .
6 Fe 4i 7 Fe 4i 2.46 .
6 Fe 4i 8 Fe 4i 11.66 .
6 Fe 4i 9 Fe 2c 5.37 .
6 Fe 4i 10 Fe 2c 7.06 .
6 Fe 4i 11 Fe 4j 8.67 .
6 Fe 4i 12 Fe 4j 2.50 .
6 Fe 4i 13 Fe 4j 4.12 .
6 Fe 4i 14 Fe 4j 10.31 .
6 Fe 4i 15 Fe 4j 11.65 .
6 Fe 4i 16 Fe 4j 2.45 .
6 Fe 4i 17 Fe 4j 2.77 .
6 Fe 4i 18 Fe 4j 10.39 .
6 Fe 4i 19 Fe 4i 3.18 .
6 Fe 4i 20 Fe 4i 6.83 .
6 Fe 4i 21 Fe 4i 8.54 .
6 Fe 4i 22 Fe 4i 5.06 .
6 Fe 4i 23 Fe 4i 2.84 .
6 Fe 4i 24 Fe 4i 10.14 .
6 Fe 4i 25 Fe 4i 8.87 .
6 Fe 4i 26 Fe 4i 2.38 .
6 Fe 4i 27 Fe 4j 8.54 .
6 Fe 4i 28 Fe 4j 5.06 .
6 Fe 4i 29 Fe 4j 4.22 .
6 Fe 4i 30 Fe 4j 7.36 .
6 Fe 4i 31 Fe 2a 6.49 .
6 Fe 4i 32 Fe 2a 5.37 .
7 Fe 4i 8 Fe 4i 10.01 .
7 Fe 4i 9 Fe 2c 7.06 .
7 Fe 4i 10 Fe 2c 5.37 .
7 Fe 4i 11 Fe 4j 10.31 .
7 Fe 4i 12 Fe 4j 4.12 .
7 Fe 4i 13 Fe 4j 2.50 .
7 Fe 4i 14 Fe 4j 8.67 .
7 Fe 4i 15 Fe 4j 10.39 .
7 Fe 4i 16 Fe 4j 2.77 .
7 Fe 4i 17 Fe 4j 2.45 .
7 Fe 4i 18 Fe 4j 11.65 .
7 Fe 4i 19 Fe 4i 5.06 .
7 Fe 4i 20 Fe 4i 8.54 .
7 Fe 4i 21 Fe 4i 6.83 .
7 Fe 4i 22 Fe 4i 3.18 .
7 Fe 4i 23 Fe 4i 2.38 .
7 Fe 4i 24 Fe 4i 8.87 .
7 Fe 4i 25 Fe 4i 10.14 .
7 Fe 4i 26 Fe 4i 2.84 .
7 Fe 4i 27 Fe 4j 7.36 .
7 Fe 4i 28 Fe 4j 4.22 .
7 Fe 4i 29 Fe 4j 5.06 .
7 Fe 4i 30 Fe 4j 8.54 .
7 Fe 4i 31 Fe 2a 5.37 .
7 Fe 4i 32 Fe 2a 6.49 .
8 Fe 4i 9 Fe 2c 7.06 .
8 Fe 4i 10 Fe 2c 5.37 .
8 Fe 4i 11 Fe 4j 4.12 .
8 Fe 4i 12 Fe 4j 10.31 .
8 Fe 4i 13 Fe 4j 8.67 .
8 Fe 4i 14 Fe 4j 2.50 .
8 Fe 4i 15 Fe 4j 2.77 .
8 Fe 4i 16 Fe 4j 10.39 .
8 Fe 4i 17 Fe 4j 11.65 .
8 Fe 4i 18 Fe 4j 2.45 .
8 Fe 4i 19 Fe 4i 8.54 .
8 Fe 4i 20 Fe 4i 5.06 .
8 Fe 4i 21 Fe 4i 3.18 .
8 Fe 4i 22 Fe 4i 6.83 .
8 Fe 4i 23 Fe 4i 8.87 .
8 Fe 4i 24 Fe 4i 2.38 .
8 Fe 4i 25 Fe 4i 2.84 .
8 Fe 4i 26 Fe 4i 10.14 .
8 Fe 4i 27 Fe 4j 4.22 .
8 Fe 4i 28 Fe 4j 7.36 .
8 Fe 4i 29 Fe 4j 8.54 .
8 Fe 4i 30 Fe 4j 5.06 .
8 Fe 4i 31 Fe 2a 5.37 .
8 Fe 4i 32 Fe 2a 6.49 .
9 Fe 2c 10 Fe 2c 11.66 .
9 Fe 2c 11 Fe 4j 3.44 .
9 Fe 2c 12 Fe 4j 3.44 .
9 Fe 2c 13 Fe 4j 8.29 .
9 Fe 2c 14 Fe 4j 8.29 .
9 Fe 2c 15 Fe 4j 6.48 .
9 Fe 2c 16 Fe 4j 6.48 .
9 Fe 2c 17 Fe 4j 5.38 .
9 Fe 2c 18 Fe 4j 5.38 .
9 Fe 2c 19 Fe 4i 2.68 .
9 Fe 2c 20 Fe 4i 2.68 .
9 Fe 2c 21 Fe 4i 10.06 .
9 Fe 2c 22 Fe 4i 10.06 .
9 Fe 2c 23 Fe 4i 8.08 .
9 Fe 2c 24 Fe 4i 8.08 .
9 Fe 2c 25 Fe 4i 4.58 .
9 Fe 2c 26 Fe 4i 4.58 .
9 Fe 2c 27 Fe 4j 9.67 .
9 Fe 2c 28 Fe 4j 9.67 .
9 Fe 2c 29 Fe 4j 2.67 .
9 Fe 2c 30 Fe 4j 2.67 .
9 Fe 2c 31 Fe 2a 11.66 .
9 Fe 2c 32 Fe 2a 2.77 .
10 Fe 2c 11 Fe 4j 8.29 .
10 Fe 2c 12 Fe 4j 8.29 .
10 Fe 2c 13 Fe 4j 3.44 .
10 Fe 2c 14 Fe 4j 3.44 .
10 Fe 2c 15 Fe 4j 5.38 .
10 Fe 2c 16 Fe 4j 5.38 .
10 Fe 2c 17 Fe 4j 6.48 .
10 Fe 2c 18 Fe 4j 6.48 .
10 Fe 2c 19 Fe 4i 10.06 .
10 Fe 2c 20 Fe 4i 10.06 .
10 Fe 2c 21 Fe 4i 2.68 .
10 Fe 2c 22 Fe 4i 2.68 .
10 Fe 2c 23 Fe 4i 4.58 .
10 Fe 2c 24 Fe 4i 4.58 .
10 Fe 2c 25 Fe 4i 8.08 .
10 Fe 2c 26 Fe 4i 8.08 .
10 Fe 2c 27 Fe 4j 2.67 .
10 Fe 2c 28 Fe 4j 2.67 .
10 Fe 2c 29 Fe 4j 9.67 .
10 Fe 2c 30 Fe 4j 9.67 .
10 Fe 2c 31 Fe 2a 2.77 .
10 Fe 2c 32 Fe 2a 11.66 .
11 Fe 4j 12 Fe 4j 6.89 .
11 Fe 4j 13 Fe 4j 11.66 .
11 Fe 4j 14 Fe 4j 5.00 .
11 Fe 4j 15 Fe 4j 3.04 .
11 Fe 4j 16 Fe 4j 9.93 .
11 Fe 4j 17 Fe 4j 8.68 .
11 Fe 4j 18 Fe 4j 2.51 .
11 Fe 4j 19 Fe 4i 5.62 .
11 Fe 4j 20 Fe 4i 2.54 .
11 Fe 4j 21 Fe 4i 6.81 .
11 Fe 4j 22 Fe 4i 10.26 .
11 Fe 4j 23 Fe 4i 11.46 .
11 Fe 4j 24 Fe 4i 4.82 .
11 Fe 4j 25 Fe 4i 2.78 .
11 Fe 4j 26 Fe 4i 7.62 .
11 Fe 4j 27 Fe 4j 6.23 .
11 Fe 4j 28 Fe 4j 9.87 .
11 Fe 4j 29 Fe 4j 5.62 .
11 Fe 4j 30 Fe 4j 2.54 .
11 Fe 4j 31 Fe 2a 8.29 .
11 Fe 4j 32 Fe 2a 4.42 .
12 Fe 4j 13 Fe 4j 5.00 .
12 Fe 4j 14 Fe 4j 11.66 .
12 Fe 4j 15 Fe 4j 9.93 .
12 Fe 4j 16 Fe 4j 3.04 .
12 Fe 4j 17 Fe 4j 2.51 .
12 Fe 4j 18 Fe 4j 8.68 .
12 Fe 4j 19 Fe 4i 2.54 .
12 Fe 4j 20 Fe 4i 5.62 .
12 Fe 4j 21 Fe 4i 10.26 .
12 Fe 4j 22 Fe 4i 6.81 .
12 Fe 4j 23 Fe 4i 4.82 .
12 Fe 4j 24 Fe 4i 11.46 .
12 Fe 4j 25 Fe 4i 7.62 .
12 Fe 4j 26 Fe 4i 2.78 .
12 Fe 4j 27 Fe 4j 9.87 .
12 Fe 4j 28 Fe 4j 6.23 .
12 Fe 4j 29 Fe 4j 2.54 .
12 Fe 4j 30 Fe 4j 5.62 .
12 Fe 4j 31 Fe 2a 8.29 .
12 Fe 4j 32 Fe 2a 4.42 .
13 Fe 4j 14 Fe 4j 6.89 .
13 Fe 4j 15 Fe 4j 8.68 .
13 Fe 4j 16 Fe 4j 2.51 .
13 Fe 4j 17 Fe 4j 3.04 .
13 Fe 4j 18 Fe 4j 9.93 .
13 Fe 4j 19 Fe 4i 6.81 .
13 Fe 4j 20 Fe 4i 10.26 .
13 Fe 4j 21 Fe 4i 5.62 .
13 Fe 4j 22 Fe 4i 2.54 .
13 Fe 4j 23 Fe 4i 2.78 .
13 Fe 4j 24 Fe 4i 7.62 .
13 Fe 4j 25 Fe 4i 11.46 .
13 Fe 4j 26 Fe 4i 4.82 .
13 Fe 4j 27 Fe 4j 5.62 .
13 Fe 4j 28 Fe 4j 2.54 .
13 Fe 4j 29 Fe 4j 6.23 .
13 Fe 4j 30 Fe 4j 9.87 .
13 Fe 4j 31 Fe 2a 4.42 .
13 Fe 4j 32 Fe 2a 8.29 .
14 Fe 4j 15 Fe 4j 2.51 .
14 Fe 4j 16 Fe 4j 8.68 .
14 Fe 4j 17 Fe 4j 9.93 .
14 Fe 4j 18 Fe 4j 3.04 .
14 Fe 4j 19 Fe 4i 10.26 .
14 Fe 4j 20 Fe 4i 6.81 .
14 Fe 4j 21 Fe 4i 2.54 .
14 Fe 4j 22 Fe 4i 5.62 .
14 Fe 4j 23 Fe 4i 7.62 .
14 Fe 4j 24 Fe 4i 2.78 .
14 Fe 4j 25 Fe 4i 4.82 .
14 Fe 4j 26 Fe 4i 11.46 .
14 Fe 4j 27 Fe 4j 2.54 .
14 Fe 4j 28 Fe 4j 5.62 .
14 Fe 4j 29 Fe 4j 9.87 .
14 Fe 4j 30 Fe 4j 6.23 .
14 Fe 4j 31 Fe 2a 4.42 .
14 Fe 4j 32 Fe 2a 8.29 .
15 Fe 4j 16 Fe 4j 10.03 .
15 Fe 4j 17 Fe 4j 11.66 .
15 Fe 4j 18 Fe 4j 2.45 .
15 Fe 4j 19 Fe 4i 8.53 .
15 Fe 4j 20 Fe 4i 5.05 .
15 Fe 4j 21 Fe 4i 4.22 .
15 Fe 4j 22 Fe 4i 7.38 .
15 Fe 4j 23 Fe 4i 8.88 .
15 Fe 4j 24 Fe 4i 2.39 .
15 Fe 4j 25 Fe 4i 3.96 .
15 Fe 4j 26 Fe 4i 10.50 .
15 Fe 4j 27 Fe 4j 3.19 .
15 Fe 4j 28 Fe 4j 6.83 .
15 Fe 4j 29 Fe 4j 8.53 .
15 Fe 4j 30 Fe 4j 5.05 .
15 Fe 4j 31 Fe 2a 5.38 .
15 Fe 4j 32 Fe 2a 7.05 .
16 Fe 4j 17 Fe 4j 2.45 .
16 Fe 4j 18 Fe 4j 11.66 .
16 Fe 4j 19 Fe 4i 5.05 .
16 Fe 4j 20 Fe 4i 8.53 .
16 Fe 4j 21 Fe 4i 7.38 .
16 Fe 4j 22 Fe 4i 4.22 .
16 Fe 4j 23 Fe 4i 2.39 .
16 Fe 4j 24 Fe 4i 8.88 .
16 Fe 4j 25 Fe 4i 10.50 .
16 Fe 4j 26 Fe 4i 3.96 .
16 Fe 4j 27 Fe 4j 6.83 .
16 Fe 4j 28 Fe 4j 3.19 .
16 Fe 4j 29 Fe 4j 5.05 .
16 Fe 4j 30 Fe 4j 8.53 .
16 Fe 4j 31 Fe 2a 5.38 .
16 Fe 4j 32 Fe 2a 7.05 .
17 Fe 4j 18 Fe 4j 10.03 .
17 Fe 4j 19 Fe 4i 4.22 .
17 Fe 4j 20 Fe 4i 7.38 .
17 Fe 4j 21 Fe 4i 8.53 .
17 Fe 4j 22 Fe 4i 5.05 .
17 Fe 4j 23 Fe 4i 3.96 .
17 Fe 4j 24 Fe 4i 10.50 .
17 Fe 4j 25 Fe 4i 8.88 .
17 Fe 4j 26 Fe 4i 2.39 .
17 Fe 4j 27 Fe 4j 8.53 .
17 Fe 4j 28 Fe 4j 5.05 .
17 Fe 4j 29 Fe 4j 3.19 .
17 Fe 4j 30 Fe 4j 6.83 .
17 Fe 4j 31 Fe 2a 7.05 .
17 Fe 4j 32 Fe 2a 5.38 .
18 Fe 4j 19 Fe 4i 7.38 .
18 Fe 4j 20 Fe 4i 4.22 .
18 Fe 4j 21 Fe 4i 5.05 .
18 Fe 4j 22 Fe 4i 8.53 .
18 Fe 4j 23 Fe 4i 10.50 .
18 Fe 4j 24 Fe 4i 3.96 .
18 Fe 4j 25 Fe 4i 2.39 .
18 Fe 4j 26 Fe 4i 8.88 .
18 Fe 4j 27 Fe 4j 5.05 .
18 Fe 4j 28 Fe 4j 8.53 .
18 Fe 4j 29 Fe 4j 6.83 .
18 Fe 4j 30 Fe 4j 3.19 .
18 Fe 4j 31 Fe 2a 7.05 .
18 Fe 4j 32 Fe 2a 5.38 .
19 Fe 4i 20 Fe 4i 3.65 .
19 Fe 4i 21 Fe 4i 11.66 .
19 Fe 4i 22 Fe 4i 8.09 .
19 Fe 4i 23 Fe 4i 6.02 .
19 Fe 4i 24 Fe 4i 9.67 .
19 Fe 4i 25 Fe 4i 5.81 .
19 Fe 4i 26 Fe 4i 2.68 .
19 Fe 4i 27 Fe 4j 11.66 .
19 Fe 4i 28 Fe 4j 8.09 .
19 Fe 4i 29 Fe 4j 2.77 .
19 Fe 4i 30 Fe 4j 4.58 .
19 Fe 4i 31 Fe 2a 9.67 .
19 Fe 4i 32 Fe 2a 2.67 .
20 Fe 4i 21 Fe 4i 8.09 .
20 Fe 4i 22 Fe 4i 11.66 .
20 Fe 4i 23 Fe 4i 9.67 .
20 Fe 4i 24 Fe 4i 6.02 .
20 Fe 4i 25 Fe 4i 2.68 .
20 Fe 4i 26 Fe 4i 5.81 .
20 Fe 4i 27 Fe 4j 8.09 .
20 Fe 4i 28 Fe 4j 11.66 .
20 Fe 4i 29 Fe 4j 4.58 .
20 Fe 4i 30 Fe 4j 2.77 .
20 Fe 4i 31 Fe 2a 9.67 .
20 Fe 4i 32 Fe 2a 2.67 .
21 Fe 4i 22 Fe 4i 3.65 .
21 Fe 4i 23 Fe 4i 5.81 .
21 Fe 4i 24 Fe 4i 2.68 .
21 Fe 4i 25 Fe 4i 6.02 .
21 Fe 4i 26 Fe 4i 9.67 .
21 Fe 4i 27 Fe 4j 2.77 .
21 Fe 4i 28 Fe 4j 4.58 .
21 Fe 4i 29 Fe 4j 11.66 .
21 Fe 4i 30 Fe 4j 8.09 .
21 Fe 4i 31 Fe 2a 2.67 .
21 Fe 4i 32 Fe 2a 9.67 .
22 Fe 4i 23 Fe 4i 2.68 .
22 Fe 4i 24 Fe 4i 5.81 .
22 Fe 4i 25 Fe 4i 9.67 .
22 Fe 4i 26 Fe 4i 6.02 .
22 Fe 4i 27 Fe 4j 4.58 .
22 Fe 4i 28 Fe 4j 2.77 .
22 Fe 4i 29 Fe 4j 8.09 .
22 Fe 4i 30 Fe 4j 11.66 .
22 Fe 4i 31 Fe 2a 2.67 .
22 Fe 4i 32 Fe 2a 9.67 .
23 Fe 4i 24 Fe 4i 7.30 .
23 Fe 4i 25 Fe 4i 11.66 .
23 Fe 4i 26 Fe 4i 4.63 .
23 Fe 4i 27 Fe 4j 5.81 .
23 Fe 4i 28 Fe 4j 2.68 .
23 Fe 4i 29 Fe 4j 6.63 .
23 Fe 4i 30 Fe 4j 10.05 .
23 Fe 4i 31 Fe 2a 3.65 .
23 Fe 4i 32 Fe 2a 8.08 .
24 Fe 4i 25 Fe 4i 4.63 .
24 Fe 4i 26 Fe 4i 11.66 .
24 Fe 4i 27 Fe 4j 2.68 .
24 Fe 4i 28 Fe 4j 5.81 .
24 Fe 4i 29 Fe 4j 10.05 .
24 Fe 4i 30 Fe 4j 6.63 .
24 Fe 4i 31 Fe 2a 3.65 .
24 Fe 4i 32 Fe 2a 8.08 .
25 Fe 4i 26 Fe 4i 7.30 .
25 Fe 4i 27 Fe 4j 6.63 .
25 Fe 4i 28 Fe 4j 10.05 .
25 Fe 4i 29 Fe 4j 5.81 .
25 Fe 4i 30 Fe 4j 2.68 .
25 Fe 4i 31 Fe 2a 8.08 .
25 Fe 4i 32 Fe 2a 3.65 .
26 Fe 4i 27 Fe 4j 10.05 .
26 Fe 4i 28 Fe 4j 6.63 .
26 Fe 4i 29 Fe 4j 2.68 .
26 Fe 4i 30 Fe 4j 5.81 .
26 Fe 4i 31 Fe 2a 8.08 .
26 Fe 4i 32 Fe 2a 3.65 .
27 Fe 4j 28 Fe 4j 3.64 .
27 Fe 4j 29 Fe 4j 11.66 .
27 Fe 4j 30 Fe 4j 8.09 .
27 Fe 4j 31 Fe 2a 2.67 .
27 Fe 4j 32 Fe 2a 10.06 .
28 Fe 4j 29 Fe 4j 8.09 .
28 Fe 4j 30 Fe 4j 11.66 .
28 Fe 4j 31 Fe 2a 2.67 .
28 Fe 4j 32 Fe 2a 10.06 .
29 Fe 4j 30 Fe 4j 3.64 .
29 Fe 4j 31 Fe 2a 10.06 .
29 Fe 4j 32 Fe 2a 2.67 .
30 Fe 4j 31 Fe 2a 10.06 .
30 Fe 4j 32 Fe 2a 2.67 .
31 Fe 2a 32 Fe 2a 11.66 .
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) = (2, 16, 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: