Material:

Cr2Fe9N8

ID:

MMD-2285

Explore database:

Compounds with the same formula: Cr2Fe9N8 (1 entry found)
Compounds with the same elements: Cr-Fe-N (9 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Cr2Fe9N8

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

15.3745

b (Å)

3.8427

c (Å)

6.1470

α (deg.)

90.000

β (deg.)

102.501

γ (deg.)

90.000

Volume (Å3)

354.555

Density (g/cm3)

6.732

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

99.2 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Cr2Fe9N8

1 entry found

Compounds with the same elements: Cr-Fe-N

9 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.72 μB/cell

Averaged magnetic moment

0.39 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 4i 0.793460 0.000000 0.819441 -0.33 . .
2 Cr 4i 0.706540 0.500000 0.180559 -0.33 . .
3 Cr 4i 0.293460 0.500000 0.819441 -0.33 . .
4 Cr 4i 0.206540 0.000000 0.180559 -0.33 . .
5 Fe 2d 0.000000 0.500000 0.500000 2.10 . .
6 Fe 2d 0.997304 0.000000 0.769396 1.36 . .
7 Fe 4i 0.502696 0.500000 0.230604 1.36 . .
8 Fe 4i 0.653071 0.000000 0.407236 -0.10 . .
9 Fe 4i 0.846929 0.500000 0.592764 -0.10 . .
10 Fe 4i 0.597506 0.000000 0.955158 0.38 . .
11 Fe 4i 0.902494 0.500000 0.044842 0.38 . .
12 Fe 4i 0.677073 0.500000 0.678676 1.07 . .
13 Fe 4i 0.822927 0.000000 0.321324 1.07 . .
14 Fe 4i 0.500000 0.000000 0.500000 2.10 . .
15 Fe 4i 0.497304 0.500000 0.769396 1.36 . .
16 Fe 4i 0.002696 0.000000 0.230604 1.36 . .
17 Fe 4i 0.153071 0.500000 0.407236 -0.10 . .
18 Fe 4i 0.346929 0.000000 0.592764 -0.10 . .
19 Fe 4i 0.097506 0.500000 0.955158 0.38 . .
20 Fe 4i 0.402494 0.000000 0.044842 0.38 . .
21 Fe 4i 0.177073 0.000000 0.678676 1.07 . .
22 Fe 4i 0.322927 0.500000 0.321324 1.07 . .
23 N 4i 0.880181 0.000000 0.074621 -0.00 . .
24 N 4i 0.619819 0.500000 0.925379 -0.00 . .
25 N 4i 0.868982 0.000000 0.629977 0.00 . .
26 N 4i 0.631018 0.500000 0.370023 0.00 . .
27 N 4i 0.670053 0.000000 0.723826 0.02 . .
28 N 4i 0.829947 0.500000 0.276174 0.02 . .
29 N 4i 0.970751 0.500000 0.787913 -0.04 . .
30 N 4i 0.529249 0.000000 0.212087 -0.04 . .
31 N 4i 0.380181 0.500000 0.074621 -0.00 . .
32 N 4i 0.119819 0.000000 0.925379 -0.00 . .
33 N 4i 0.368982 0.500000 0.629977 0.00 . .
34 N 4i 0.131018 0.000000 0.370023 0.00 . .
35 N 4i 0.170053 0.500000 0.723826 0.02 . .
36 N 4i 0.329947 0.000000 0.276174 0.02 . .
37 N 4i 0.470751 0.000000 0.787913 -0.04 . .
38 N 4i 0.029249 0.500000 0.212087 -0.04 . .
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 Cr 4i 2 Cr 4i 3.42 .
1 Cr 4i 3 Cr 4i 7.92 .
1 Cr 4i 4 Cr 4i 6.26 .
1 Cr 4i 5 Fe 2d 4.51 .
1 Cr 4i 6 Fe 2d 3.21 .
1 Cr 4i 7 Fe 4i 5.46 .
1 Cr 4i 8 Fe 4i 2.95 .
1 Cr 4i 9 Fe 4i 2.61 .
1 Cr 4i 10 Fe 4i 3.30 .
1 Cr 4i 11 Fe 4i 2.72 .
1 Cr 4i 12 Fe 4i 2.64 .
1 Cr 4i 13 Fe 4i 3.02 .
1 Cr 4i 14 Fe 4i 4.51 .
1 Cr 4i 15 Fe 4i 4.89 .
1 Cr 4i 16 Fe 4i 3.64 .
1 Cr 4i 17 Fe 4i 6.22 .
1 Cr 4i 18 Fe 4i 6.70 .
1 Cr 4i 19 Fe 4i 4.95 .
1 Cr 4i 20 Fe 4i 6.45 .
1 Cr 4i 21 Fe 4i 6.14 .
1 Cr 4i 22 Fe 4i 7.47 .
1 Cr 4i 23 N 4i 1.83 .
1 Cr 4i 24 N 4i 3.46 .
1 Cr 4i 25 N 4i 1.81 .
1 Cr 4i 26 N 4i 3.82 .
1 Cr 4i 27 N 4i 1.86 .
1 Cr 4i 28 N 4i 3.35 .
1 Cr 4i 29 N 4i 3.37 .
1 Cr 4i 30 N 4i 4.89 .
1 Cr 4i 31 N 4i 7.13 .
1 Cr 4i 32 N 4i 4.92 .
1 Cr 4i 33 N 4i 6.66 .
1 Cr 4i 34 N 4i 5.55 .
1 Cr 4i 35 N 4i 6.25 .
1 Cr 4i 36 N 4i 7.19 .
1 Cr 4i 37 N 4i 4.92 .
1 Cr 4i 38 N 4i 4.34 .
2 Cr 4i 3 Cr 4i 6.26 .
2 Cr 4i 4 Cr 4i 7.92 .
2 Cr 4i 5 Fe 2d 4.51 .
2 Cr 4i 6 Fe 2d 5.46 .
2 Cr 4i 7 Fe 4i 3.21 .
2 Cr 4i 8 Fe 4i 2.61 .
2 Cr 4i 9 Fe 4i 2.95 .
2 Cr 4i 10 Fe 4i 2.72 .
2 Cr 4i 11 Fe 4i 3.30 .
2 Cr 4i 12 Fe 4i 3.02 .
2 Cr 4i 13 Fe 4i 2.64 .
2 Cr 4i 14 Fe 4i 4.51 .
2 Cr 4i 15 Fe 4i 3.64 .
2 Cr 4i 16 Fe 4i 4.89 .
2 Cr 4i 17 Fe 4i 6.70 .
2 Cr 4i 18 Fe 4i 6.22 .
2 Cr 4i 19 Fe 4i 6.45 .
2 Cr 4i 20 Fe 4i 4.95 .
2 Cr 4i 21 Fe 4i 7.47 .
2 Cr 4i 22 Fe 4i 6.14 .
2 Cr 4i 23 N 4i 3.46 .
2 Cr 4i 24 N 4i 1.83 .
2 Cr 4i 25 N 4i 3.82 .
2 Cr 4i 26 N 4i 1.81 .
2 Cr 4i 27 N 4i 3.35 .
2 Cr 4i 28 N 4i 1.86 .
2 Cr 4i 29 N 4i 4.89 .
2 Cr 4i 30 N 4i 3.37 .
2 Cr 4i 31 N 4i 4.92 .
2 Cr 4i 32 N 4i 7.13 .
2 Cr 4i 33 N 4i 5.55 .
2 Cr 4i 34 N 4i 6.66 .
2 Cr 4i 35 N 4i 7.19 .
2 Cr 4i 36 N 4i 6.25 .
2 Cr 4i 37 N 4i 4.34 .
2 Cr 4i 38 N 4i 4.92 .
3 Cr 4i 4 Cr 4i 3.42 .
3 Cr 4i 5 Fe 2d 4.51 .
3 Cr 4i 6 Fe 2d 4.89 .
3 Cr 4i 7 Fe 4i 3.64 .
3 Cr 4i 8 Fe 4i 6.22 .
3 Cr 4i 9 Fe 4i 6.70 .
3 Cr 4i 10 Fe 4i 4.95 .
3 Cr 4i 11 Fe 4i 6.45 .
3 Cr 4i 12 Fe 4i 6.14 .
3 Cr 4i 13 Fe 4i 7.47 .
3 Cr 4i 14 Fe 4i 4.51 .
3 Cr 4i 15 Fe 4i 3.21 .
3 Cr 4i 16 Fe 4i 5.46 .
3 Cr 4i 17 Fe 4i 2.95 .
3 Cr 4i 18 Fe 4i 2.61 .
3 Cr 4i 19 Fe 4i 3.30 .
3 Cr 4i 20 Fe 4i 2.72 .
3 Cr 4i 21 Fe 4i 2.64 .
3 Cr 4i 22 Fe 4i 3.02 .
3 Cr 4i 23 N 4i 7.13 .
3 Cr 4i 24 N 4i 4.92 .
3 Cr 4i 25 N 4i 6.66 .
3 Cr 4i 26 N 4i 5.55 .
3 Cr 4i 27 N 4i 6.25 .
3 Cr 4i 28 N 4i 7.19 .
3 Cr 4i 29 N 4i 4.92 .
3 Cr 4i 30 N 4i 4.34 .
3 Cr 4i 31 N 4i 1.83 .
3 Cr 4i 32 N 4i 3.46 .
3 Cr 4i 33 N 4i 1.81 .
3 Cr 4i 34 N 4i 3.82 .
3 Cr 4i 35 N 4i 1.86 .
3 Cr 4i 36 N 4i 3.35 .
3 Cr 4i 37 N 4i 3.37 .
3 Cr 4i 38 N 4i 4.89 .
4 Cr 4i 5 Fe 2d 4.51 .
4 Cr 4i 6 Fe 2d 3.64 .
4 Cr 4i 7 Fe 4i 4.89 .
4 Cr 4i 8 Fe 4i 6.70 .
4 Cr 4i 9 Fe 4i 6.22 .
4 Cr 4i 10 Fe 4i 6.45 .
4 Cr 4i 11 Fe 4i 4.95 .
4 Cr 4i 12 Fe 4i 7.47 .
4 Cr 4i 13 Fe 4i 6.14 .
4 Cr 4i 14 Fe 4i 4.51 .
4 Cr 4i 15 Fe 4i 5.46 .
4 Cr 4i 16 Fe 4i 3.21 .
4 Cr 4i 17 Fe 4i 2.61 .
4 Cr 4i 18 Fe 4i 2.95 .
4 Cr 4i 19 Fe 4i 2.72 .
4 Cr 4i 20 Fe 4i 3.30 .
4 Cr 4i 21 Fe 4i 3.02 .
4 Cr 4i 22 Fe 4i 2.64 .
4 Cr 4i 23 N 4i 4.92 .
4 Cr 4i 24 N 4i 7.13 .
4 Cr 4i 25 N 4i 5.55 .
4 Cr 4i 26 N 4i 6.66 .
4 Cr 4i 27 N 4i 7.19 .
4 Cr 4i 28 N 4i 6.25 .
4 Cr 4i 29 N 4i 4.34 .
4 Cr 4i 30 N 4i 4.92 .
4 Cr 4i 31 N 4i 3.46 .
4 Cr 4i 32 N 4i 1.83 .
4 Cr 4i 33 N 4i 3.82 .
4 Cr 4i 34 N 4i 1.81 .
4 Cr 4i 35 N 4i 3.35 .
4 Cr 4i 36 N 4i 1.86 .
4 Cr 4i 37 N 4i 4.89 .
4 Cr 4i 38 N 4i 3.37 .
5 Fe 2d 6 Fe 2d 2.54 .
5 Fe 2d 7 Fe 4i 7.46 .
5 Fe 2d 8 Fe 4i 5.58 .
5 Fe 2d 9 Fe 4i 2.54 .
5 Fe 2d 10 Fe 4i 6.65 .
5 Fe 2d 11 Fe 4i 2.87 .
5 Fe 2d 12 Fe 4i 5.31 .
5 Fe 2d 13 Fe 4i 3.32 .
5 Fe 2d 14 Fe 4i 7.92 .
5 Fe 2d 15 Fe 4i 7.46 .
5 Fe 2d 16 Fe 4i 2.54 .
5 Fe 2d 17 Fe 4i 2.54 .
5 Fe 2d 18 Fe 4i 5.58 .
5 Fe 2d 19 Fe 4i 2.87 .
5 Fe 2d 20 Fe 4i 6.65 .
5 Fe 2d 21 Fe 4i 3.32 .
5 Fe 2d 22 Fe 4i 5.31 .
5 Fe 2d 23 N 4i 3.44 .
5 Fe 2d 24 N 4i 6.14 .
5 Fe 2d 25 N 4i 3.01 .
5 Fe 2d 26 N 4i 5.56 .
5 Fe 2d 27 N 4i 5.86 .
5 Fe 2d 28 N 4i 2.68 .
5 Fe 2d 29 N 4i 1.92 .
5 Fe 2d 30 N 4i 7.33 .
5 Fe 2d 31 N 4i 6.14 .
5 Fe 2d 32 N 4i 3.44 .
5 Fe 2d 33 N 4i 5.56 .
5 Fe 2d 34 N 4i 3.01 .
5 Fe 2d 35 N 4i 2.68 .
5 Fe 2d 36 N 4i 5.86 .
5 Fe 2d 37 N 4i 7.33 .
5 Fe 2d 38 N 4i 1.92 .
6 Fe 2d 7 Fe 4i 7.85 .
6 Fe 2d 8 Fe 4i 5.28 .
6 Fe 2d 9 Fe 4i 3.02 .
6 Fe 2d 10 Fe 4i 6.49 .
6 Fe 2d 11 Fe 4i 3.12 .
6 Fe 2d 12 Fe 4i 5.20 .
6 Fe 2d 13 Fe 4i 3.40 .
6 Fe 2d 14 Fe 4i 7.46 .
6 Fe 2d 15 Fe 4i 7.92 .
6 Fe 2d 16 Fe 4i 2.82 .
6 Fe 2d 17 Fe 4i 4.09 .
6 Fe 2d 18 Fe 4i 5.71 .
6 Fe 2d 19 Fe 4i 2.57 .
6 Fe 2d 20 Fe 4i 6.09 .
6 Fe 2d 21 Fe 4i 2.94 .
6 Fe 2d 22 Fe 4i 5.74 .
6 Fe 2d 23 N 4i 2.87 .
6 Fe 2d 24 N 4i 6.38 .
6 Fe 2d 25 N 4i 1.97 .
6 Fe 2d 26 N 4i 5.95 .
6 Fe 2d 27 N 4i 4.98 .
6 Fe 2d 28 N 4i 4.02 .
6 Fe 2d 29 N 4i 1.97 .
6 Fe 2d 30 N 4i 7.27 .
6 Fe 2d 31 N 4i 6.09 .
6 Fe 2d 32 N 4i 1.92 .
6 Fe 2d 33 N 4i 6.26 .
6 Fe 2d 34 N 4i 3.53 .
6 Fe 2d 35 N 4i 3.34 .
6 Fe 2d 36 N 4i 5.38 .
6 Fe 2d 37 N 4i 7.26 .
6 Fe 2d 38 N 4i 3.28 .
7 Fe 4i 8 Fe 4i 3.02 .
7 Fe 4i 9 Fe 4i 5.28 .
7 Fe 4i 10 Fe 4i 3.12 .
7 Fe 4i 11 Fe 4i 6.49 .
7 Fe 4i 12 Fe 4i 3.40 .
7 Fe 4i 13 Fe 4i 5.20 .
7 Fe 4i 14 Fe 4i 2.54 .
7 Fe 4i 15 Fe 4i 2.82 .
7 Fe 4i 16 Fe 4i 7.92 .
7 Fe 4i 17 Fe 4i 5.71 .
7 Fe 4i 18 Fe 4i 4.09 .
7 Fe 4i 19 Fe 4i 6.09 .
7 Fe 4i 20 Fe 4i 2.57 .
7 Fe 4i 21 Fe 4i 5.74 .
7 Fe 4i 22 Fe 4i 2.94 .
7 Fe 4i 23 N 4i 6.38 .
7 Fe 4i 24 N 4i 2.87 .
7 Fe 4i 25 N 4i 5.95 .
7 Fe 4i 26 N 4i 1.97 .
7 Fe 4i 27 N 4i 4.02 .
7 Fe 4i 28 N 4i 4.98 .
7 Fe 4i 29 N 4i 7.27 .
7 Fe 4i 30 N 4i 1.97 .
7 Fe 4i 31 N 4i 1.92 .
7 Fe 4i 32 N 4i 6.09 .
7 Fe 4i 33 N 4i 3.53 .
7 Fe 4i 34 N 4i 6.26 .
7 Fe 4i 35 N 4i 5.38 .
7 Fe 4i 36 N 4i 3.34 .
7 Fe 4i 37 N 4i 3.28 .
7 Fe 4i 38 N 4i 7.26 .
8 Fe 4i 9 Fe 4i 3.52 .
8 Fe 4i 10 Fe 4i 2.72 .
8 Fe 4i 11 Fe 4i 5.20 .
8 Fe 4i 12 Fe 4i 2.52 .
8 Fe 4i 13 Fe 4i 2.77 .
8 Fe 4i 14 Fe 4i 2.54 .
8 Fe 4i 15 Fe 4i 4.09 .
8 Fe 4i 16 Fe 4i 5.71 .
8 Fe 4i 17 Fe 4i 7.92 .
8 Fe 4i 18 Fe 4i 5.08 .
8 Fe 4i 19 Fe 4i 7.19 .
8 Fe 4i 20 Fe 4i 4.01 .
8 Fe 4i 21 Fe 4i 7.71 .
8 Fe 4i 22 Fe 4i 5.35 .
8 Fe 4i 23 N 4i 4.41 .
8 Fe 4i 24 N 4i 3.47 .
8 Fe 4i 25 N 4i 3.31 .
8 Fe 4i 26 N 4i 1.96 .
8 Fe 4i 27 N 4i 1.91 .
8 Fe 4i 28 N 4i 3.56 .
8 Fe 4i 29 N 4i 5.30 .
8 Fe 4i 30 N 4i 2.02 .
8 Fe 4i 31 N 4i 4.66 .
8 Fe 4i 32 N 4i 7.19 .
8 Fe 4i 33 N 4i 5.22 .
8 Fe 4i 34 N 4i 7.40 .
8 Fe 4i 35 N 4i 7.94 .
8 Fe 4i 36 N 4i 4.86 .
8 Fe 4i 37 N 4i 4.02 .
8 Fe 4i 38 N 4i 6.45 .
9 Fe 4i 10 Fe 4i 5.20 .
9 Fe 4i 11 Fe 4i 2.72 .
9 Fe 4i 12 Fe 4i 2.77 .
9 Fe 4i 13 Fe 4i 2.52 .
9 Fe 4i 14 Fe 4i 5.58 .
9 Fe 4i 15 Fe 4i 5.71 .
9 Fe 4i 16 Fe 4i 4.09 .
9 Fe 4i 17 Fe 4i 5.08 .
9 Fe 4i 18 Fe 4i 7.92 .
9 Fe 4i 19 Fe 4i 4.01 .
9 Fe 4i 20 Fe 4i 7.19 .
9 Fe 4i 21 Fe 4i 5.35 .
9 Fe 4i 22 Fe 4i 7.71 .
9 Fe 4i 23 N 4i 3.47 .
9 Fe 4i 24 N 4i 4.41 .
9 Fe 4i 25 N 4i 1.96 .
9 Fe 4i 26 N 4i 3.31 .
9 Fe 4i 27 N 4i 3.56 .
9 Fe 4i 28 N 4i 1.91 .
9 Fe 4i 29 N 4i 2.02 .
9 Fe 4i 30 N 4i 5.30 .
9 Fe 4i 31 N 4i 7.19 .
9 Fe 4i 32 N 4i 4.66 .
9 Fe 4i 33 N 4i 7.40 .
9 Fe 4i 34 N 4i 5.22 .
9 Fe 4i 35 N 4i 4.86 .
9 Fe 4i 36 N 4i 7.94 .
9 Fe 4i 37 N 4i 6.45 .
9 Fe 4i 38 N 4i 4.02 .
10 Fe 4i 11 Fe 4i 4.99 .
10 Fe 4i 12 Fe 4i 3.00 .
10 Fe 4i 13 Fe 4i 3.70 .
10 Fe 4i 14 Fe 4i 2.87 .
10 Fe 4i 15 Fe 4i 2.57 .
10 Fe 4i 16 Fe 4i 6.09 .
10 Fe 4i 17 Fe 4i 7.19 .
10 Fe 4i 18 Fe 4i 4.01 .
10 Fe 4i 19 Fe 4i 7.92 .
10 Fe 4i 20 Fe 4i 3.16 .
10 Fe 4i 21 Fe 4i 6.32 .
10 Fe 4i 22 Fe 4i 5.44 .
10 Fe 4i 23 N 4i 4.25 .
10 Fe 4i 24 N 4i 1.97 .
10 Fe 4i 25 N 4i 5.00 .
10 Fe 4i 26 N 4i 3.15 .
10 Fe 4i 27 N 4i 1.99 .
10 Fe 4i 28 N 4i 4.16 .
10 Fe 4i 29 N 4i 6.34 .
10 Fe 4i 30 N 4i 2.08 .
10 Fe 4i 31 N 4i 4.06 .
10 Fe 4i 32 N 4i 7.31 .
10 Fe 4i 33 N 4i 4.12 .
10 Fe 4i 34 N 4i 7.29 .
10 Fe 4i 35 N 4i 6.70 .
10 Fe 4i 36 N 4i 4.93 .
10 Fe 4i 37 N 4i 2.00 .
10 Fe 4i 38 N 4i 6.76 .
11 Fe 4i 12 Fe 4i 3.70 .
11 Fe 4i 13 Fe 4i 3.00 .
11 Fe 4i 14 Fe 4i 6.65 .
11 Fe 4i 15 Fe 4i 6.09 .
11 Fe 4i 16 Fe 4i 2.57 .
11 Fe 4i 17 Fe 4i 4.01 .
11 Fe 4i 18 Fe 4i 7.19 .
11 Fe 4i 19 Fe 4i 3.16 .
11 Fe 4i 20 Fe 4i 7.92 .
11 Fe 4i 21 Fe 4i 5.44 .
11 Fe 4i 22 Fe 4i 6.32 .
11 Fe 4i 23 N 4i 1.97 .
11 Fe 4i 24 N 4i 4.25 .
11 Fe 4i 25 N 4i 3.15 .
11 Fe 4i 26 N 4i 5.00 .
11 Fe 4i 27 N 4i 4.16 .
11 Fe 4i 28 N 4i 1.99 .
11 Fe 4i 29 N 4i 2.08 .
11 Fe 4i 30 N 4i 6.34 .
11 Fe 4i 31 N 4i 7.31 .
11 Fe 4i 32 N 4i 4.06 .
11 Fe 4i 33 N 4i 7.29 .
11 Fe 4i 34 N 4i 4.12 .
11 Fe 4i 35 N 4i 4.93 .
11 Fe 4i 36 N 4i 6.70 .
11 Fe 4i 37 N 4i 6.76 .
11 Fe 4i 38 N 4i 2.00 .
12 Fe 4i 13 Fe 4i 3.96 .
12 Fe 4i 14 Fe 4i 3.32 .
12 Fe 4i 15 Fe 4i 2.94 .
12 Fe 4i 16 Fe 4i 5.74 .
12 Fe 4i 17 Fe 4i 7.71 .
12 Fe 4i 18 Fe 4i 5.35 .
12 Fe 4i 19 Fe 4i 6.32 .
12 Fe 4i 20 Fe 4i 5.44 .
12 Fe 4i 21 Fe 4i 7.92 .
12 Fe 4i 22 Fe 4i 5.41 .
12 Fe 4i 23 N 4i 4.01 .
12 Fe 4i 24 N 4i 1.91 .
12 Fe 4i 25 N 4i 3.59 .
12 Fe 4i 26 N 4i 1.88 .
12 Fe 4i 27 N 4i 1.95 .
12 Fe 4i 28 N 4i 3.76 .
12 Fe 4i 29 N 4i 4.42 .
12 Fe 4i 30 N 4i 3.78 .
12 Fe 4i 31 N 4i 5.22 .
12 Fe 4i 32 N 4i 6.92 .
12 Fe 4i 33 N 4i 4.68 .
12 Fe 4i 34 N 4i 7.59 .
12 Fe 4i 35 N 4i 7.52 .
12 Fe 4i 36 N 4i 5.71 .
12 Fe 4i 37 N 4i 3.89 .
12 Fe 4i 38 N 4i 5.69 .
13 Fe 4i 14 Fe 4i 5.31 .
13 Fe 4i 15 Fe 4i 5.74 .
13 Fe 4i 16 Fe 4i 2.94 .
13 Fe 4i 17 Fe 4i 5.35 .
13 Fe 4i 18 Fe 4i 7.71 .
13 Fe 4i 19 Fe 4i 5.44 .
13 Fe 4i 20 Fe 4i 6.32 .
13 Fe 4i 21 Fe 4i 5.41 .
13 Fe 4i 22 Fe 4i 7.92 .
13 Fe 4i 23 N 4i 1.91 .
13 Fe 4i 24 N 4i 4.01 .
13 Fe 4i 25 N 4i 1.88 .
13 Fe 4i 26 N 4i 3.59 .
13 Fe 4i 27 N 4i 3.76 .
13 Fe 4i 28 N 4i 1.95 .
13 Fe 4i 29 N 4i 3.78 .
13 Fe 4i 30 N 4i 4.42 .
13 Fe 4i 31 N 4i 6.92 .
13 Fe 4i 32 N 4i 5.22 .
13 Fe 4i 33 N 4i 7.59 .
13 Fe 4i 34 N 4i 4.68 .
13 Fe 4i 35 N 4i 5.71 .
13 Fe 4i 36 N 4i 7.52 .
13 Fe 4i 37 N 4i 5.69 .
13 Fe 4i 38 N 4i 3.89 .
14 Fe 4i 15 Fe 4i 2.54 .
14 Fe 4i 16 Fe 4i 7.46 .
14 Fe 4i 17 Fe 4i 5.58 .
14 Fe 4i 18 Fe 4i 2.54 .
14 Fe 4i 19 Fe 4i 6.65 .
14 Fe 4i 20 Fe 4i 2.87 .
14 Fe 4i 21 Fe 4i 5.31 .
14 Fe 4i 22 Fe 4i 3.32 .
14 Fe 4i 23 N 4i 6.14 .
14 Fe 4i 24 N 4i 3.44 .
14 Fe 4i 25 N 4i 5.56 .
14 Fe 4i 26 N 4i 3.01 .
14 Fe 4i 27 N 4i 2.68 .
14 Fe 4i 28 N 4i 5.86 .
14 Fe 4i 29 N 4i 7.33 .
14 Fe 4i 30 N 4i 1.92 .
14 Fe 4i 31 N 4i 3.44 .
14 Fe 4i 32 N 4i 6.14 .
14 Fe 4i 33 N 4i 3.01 .
14 Fe 4i 34 N 4i 5.56 .
14 Fe 4i 35 N 4i 5.86 .
14 Fe 4i 36 N 4i 2.68 .
14 Fe 4i 37 N 4i 1.92 .
14 Fe 4i 38 N 4i 7.33 .
15 Fe 4i 16 Fe 4i 7.85 .
15 Fe 4i 17 Fe 4i 5.28 .
15 Fe 4i 18 Fe 4i 3.02 .
15 Fe 4i 19 Fe 4i 6.49 .
15 Fe 4i 20 Fe 4i 3.12 .
15 Fe 4i 21 Fe 4i 5.20 .
15 Fe 4i 22 Fe 4i 3.40 .
15 Fe 4i 23 N 4i 6.09 .
15 Fe 4i 24 N 4i 1.92 .
15 Fe 4i 25 N 4i 6.26 .
15 Fe 4i 26 N 4i 3.53 .
15 Fe 4i 27 N 4i 3.34 .
15 Fe 4i 28 N 4i 5.38 .
15 Fe 4i 29 N 4i 7.26 .
15 Fe 4i 30 N 4i 3.28 .
15 Fe 4i 31 N 4i 2.87 .
15 Fe 4i 32 N 4i 6.38 .
15 Fe 4i 33 N 4i 1.97 .
15 Fe 4i 34 N 4i 5.95 .
15 Fe 4i 35 N 4i 4.98 .
15 Fe 4i 36 N 4i 4.02 .
15 Fe 4i 37 N 4i 1.97 .
15 Fe 4i 38 N 4i 7.27 .
16 Fe 4i 17 Fe 4i 3.02 .
16 Fe 4i 18 Fe 4i 5.28 .
16 Fe 4i 19 Fe 4i 3.12 .
16 Fe 4i 20 Fe 4i 6.49 .
16 Fe 4i 21 Fe 4i 3.40 .
16 Fe 4i 22 Fe 4i 5.20 .
16 Fe 4i 23 N 4i 1.92 .
16 Fe 4i 24 N 4i 6.09 .
16 Fe 4i 25 N 4i 3.53 .
16 Fe 4i 26 N 4i 6.26 .
16 Fe 4i 27 N 4i 5.38 .
16 Fe 4i 28 N 4i 3.34 .
16 Fe 4i 29 N 4i 3.28 .
16 Fe 4i 30 N 4i 7.26 .
16 Fe 4i 31 N 4i 6.38 .
16 Fe 4i 32 N 4i 2.87 .
16 Fe 4i 33 N 4i 5.95 .
16 Fe 4i 34 N 4i 1.97 .
16 Fe 4i 35 N 4i 4.02 .
16 Fe 4i 36 N 4i 4.98 .
16 Fe 4i 37 N 4i 7.27 .
16 Fe 4i 38 N 4i 1.97 .
17 Fe 4i 18 Fe 4i 3.52 .
17 Fe 4i 19 Fe 4i 2.72 .
17 Fe 4i 20 Fe 4i 5.20 .
17 Fe 4i 21 Fe 4i 2.52 .
17 Fe 4i 22 Fe 4i 2.77 .
17 Fe 4i 23 N 4i 4.66 .
17 Fe 4i 24 N 4i 7.19 .
17 Fe 4i 25 N 4i 5.22 .
17 Fe 4i 26 N 4i 7.40 .
17 Fe 4i 27 N 4i 7.94 .
17 Fe 4i 28 N 4i 4.86 .
17 Fe 4i 29 N 4i 4.02 .
17 Fe 4i 30 N 4i 6.45 .
17 Fe 4i 31 N 4i 4.41 .
17 Fe 4i 32 N 4i 3.47 .
17 Fe 4i 33 N 4i 3.31 .
17 Fe 4i 34 N 4i 1.96 .
17 Fe 4i 35 N 4i 1.91 .
17 Fe 4i 36 N 4i 3.56 .
17 Fe 4i 37 N 4i 5.30 .
17 Fe 4i 38 N 4i 2.02 .
18 Fe 4i 19 Fe 4i 5.20 .
18 Fe 4i 20 Fe 4i 2.72 .
18 Fe 4i 21 Fe 4i 2.77 .
18 Fe 4i 22 Fe 4i 2.52 .
18 Fe 4i 23 N 4i 7.19 .
18 Fe 4i 24 N 4i 4.66 .
18 Fe 4i 25 N 4i 7.40 .
18 Fe 4i 26 N 4i 5.22 .
18 Fe 4i 27 N 4i 4.86 .
18 Fe 4i 28 N 4i 7.94 .
18 Fe 4i 29 N 4i 6.45 .
18 Fe 4i 30 N 4i 4.02 .
18 Fe 4i 31 N 4i 3.47 .
18 Fe 4i 32 N 4i 4.41 .
18 Fe 4i 33 N 4i 1.96 .
18 Fe 4i 34 N 4i 3.31 .
18 Fe 4i 35 N 4i 3.56 .
18 Fe 4i 36 N 4i 1.91 .
18 Fe 4i 37 N 4i 2.02 .
18 Fe 4i 38 N 4i 5.30 .
19 Fe 4i 20 Fe 4i 4.99 .
19 Fe 4i 21 Fe 4i 3.00 .
19 Fe 4i 22 Fe 4i 3.70 .
19 Fe 4i 23 N 4i 4.06 .
19 Fe 4i 24 N 4i 7.31 .
19 Fe 4i 25 N 4i 4.12 .
19 Fe 4i 26 N 4i 7.29 .
19 Fe 4i 27 N 4i 6.70 .
19 Fe 4i 28 N 4i 4.93 .
19 Fe 4i 29 N 4i 2.00 .
19 Fe 4i 30 N 4i 6.76 .
19 Fe 4i 31 N 4i 4.25 .
19 Fe 4i 32 N 4i 1.97 .
19 Fe 4i 33 N 4i 5.00 .
19 Fe 4i 34 N 4i 3.15 .
19 Fe 4i 35 N 4i 1.99 .
19 Fe 4i 36 N 4i 4.16 .
19 Fe 4i 37 N 4i 6.34 .
19 Fe 4i 38 N 4i 2.08 .
20 Fe 4i 21 Fe 4i 3.70 .
20 Fe 4i 22 Fe 4i 3.00 .
20 Fe 4i 23 N 4i 7.31 .
20 Fe 4i 24 N 4i 4.06 .
20 Fe 4i 25 N 4i 7.29 .
20 Fe 4i 26 N 4i 4.12 .
20 Fe 4i 27 N 4i 4.93 .
20 Fe 4i 28 N 4i 6.70 .
20 Fe 4i 29 N 4i 6.76 .
20 Fe 4i 30 N 4i 2.00 .
20 Fe 4i 31 N 4i 1.97 .
20 Fe 4i 32 N 4i 4.25 .
20 Fe 4i 33 N 4i 3.15 .
20 Fe 4i 34 N 4i 5.00 .
20 Fe 4i 35 N 4i 4.16 .
20 Fe 4i 36 N 4i 1.99 .
20 Fe 4i 37 N 4i 2.08 .
20 Fe 4i 38 N 4i 6.34 .
21 Fe 4i 22 Fe 4i 3.96 .
21 Fe 4i 23 N 4i 5.22 .
21 Fe 4i 24 N 4i 6.92 .
21 Fe 4i 25 N 4i 4.68 .
21 Fe 4i 26 N 4i 7.59 .
21 Fe 4i 27 N 4i 7.52 .
21 Fe 4i 28 N 4i 5.71 .
21 Fe 4i 29 N 4i 3.89 .
21 Fe 4i 30 N 4i 5.69 .
21 Fe 4i 31 N 4i 4.01 .
21 Fe 4i 32 N 4i 1.91 .
21 Fe 4i 33 N 4i 3.59 .
21 Fe 4i 34 N 4i 1.88 .
21 Fe 4i 35 N 4i 1.95 .
21 Fe 4i 36 N 4i 3.76 .
21 Fe 4i 37 N 4i 4.42 .
21 Fe 4i 38 N 4i 3.78 .
22 Fe 4i 23 N 4i 6.92 .
22 Fe 4i 24 N 4i 5.22 .
22 Fe 4i 25 N 4i 7.59 .
22 Fe 4i 26 N 4i 4.68 .
22 Fe 4i 27 N 4i 5.71 .
22 Fe 4i 28 N 4i 7.52 .
22 Fe 4i 29 N 4i 5.69 .
22 Fe 4i 30 N 4i 3.89 .
22 Fe 4i 31 N 4i 1.91 .
22 Fe 4i 32 N 4i 4.01 .
22 Fe 4i 33 N 4i 1.88 .
22 Fe 4i 34 N 4i 3.59 .
22 Fe 4i 35 N 4i 3.76 .
22 Fe 4i 36 N 4i 1.95 .
22 Fe 4i 37 N 4i 3.78 .
22 Fe 4i 38 N 4i 4.42 .
23 N 4i 24 N 4i 4.36 .
23 N 4i 25 N 4i 2.70 .
23 N 4i 26 N 4i 4.97 .
23 N 4i 27 N 4i 3.47 .
23 N 4i 28 N 4i 2.50 .
23 N 4i 29 N 4i 3.13 .
23 N 4i 30 N 4i 5.64 .
23 N 4i 31 N 4i 7.92 .
23 N 4i 32 N 4i 3.98 .
23 N 4i 33 N 4i 7.79 .
23 N 4i 34 N 4i 3.89 .
23 N 4i 35 N 4i 5.64 .
23 N 4i 36 N 4i 6.76 .
23 N 4i 37 N 4i 6.16 .
23 N 4i 38 N 4i 2.97 .
24 N 4i 25 N 4i 4.97 .
24 N 4i 26 N 4i 2.70 .
24 N 4i 27 N 4i 2.50 .
24 N 4i 28 N 4i 3.47 .
24 N 4i 29 N 4i 5.64 .
24 N 4i 30 N 4i 3.13 .
24 N 4i 31 N 4i 3.98 .
24 N 4i 32 N 4i 7.92 .
24 N 4i 33 N 4i 3.89 .
24 N 4i 34 N 4i 7.79 .
24 N 4i 35 N 4i 6.76 .
24 N 4i 36 N 4i 5.64 .
24 N 4i 37 N 4i 2.97 .
24 N 4i 38 N 4i 6.16 .
25 N 4i 26 N 4i 4.14 .
25 N 4i 27 N 4i 3.23 .
25 N 4i 28 N 4i 2.87 .
25 N 4i 29 N 4i 2.53 .
25 N 4i 30 N 4i 5.30 .
25 N 4i 31 N 4i 7.79 .
25 N 4i 32 N 4i 3.89 .
25 N 4i 33 N 4i 7.92 .
25 N 4i 34 N 4i 4.64 .
25 N 4i 35 N 4i 4.93 .
25 N 4i 36 N 4i 7.34 .
25 N 4i 37 N 4i 6.40 .
25 N 4i 38 N 4i 4.33 .
26 N 4i 27 N 4i 2.87 .
26 N 4i 28 N 4i 3.23 .
26 N 4i 29 N 4i 5.30 .
26 N 4i 30 N 4i 2.53 .
26 N 4i 31 N 4i 3.89 .
26 N 4i 32 N 4i 7.79 .
26 N 4i 33 N 4i 4.64 .
26 N 4i 34 N 4i 7.92 .
26 N 4i 35 N 4i 7.34 .
26 N 4i 36 N 4i 4.93 .
26 N 4i 37 N 4i 4.33 .
26 N 4i 38 N 4i 6.40 .
27 N 4i 28 N 4i 4.20 .
27 N 4i 29 N 4i 4.94 .
27 N 4i 30 N 4i 3.41 .
27 N 4i 31 N 4i 5.64 .
27 N 4i 32 N 4i 6.76 .
27 N 4i 33 N 4i 4.93 .
27 N 4i 34 N 4i 7.34 .
27 N 4i 35 N 4i 7.92 .
27 N 4i 36 N 4i 5.36 .
27 N 4i 37 N 4i 3.17 .
27 N 4i 38 N 4i 6.00 .
28 N 4i 29 N 4i 3.41 .
28 N 4i 30 N 4i 4.94 .
28 N 4i 31 N 4i 6.76 .
28 N 4i 32 N 4i 5.64 .
28 N 4i 33 N 4i 7.34 .
28 N 4i 34 N 4i 4.93 .
28 N 4i 35 N 4i 5.36 .
28 N 4i 36 N 4i 7.92 .
28 N 4i 37 N 4i 6.00 .
28 N 4i 38 N 4i 3.17 .
29 N 4i 30 N 4i 7.20 .
29 N 4i 31 N 4i 6.16 .
29 N 4i 32 N 4i 2.97 .
29 N 4i 33 N 4i 6.40 .
29 N 4i 34 N 4i 4.33 .
29 N 4i 35 N 4i 3.17 .
29 N 4i 36 N 4i 6.00 .
29 N 4i 37 N 4i 7.92 .
29 N 4i 38 N 4i 2.57 .
30 N 4i 31 N 4i 2.97 .
30 N 4i 32 N 4i 6.16 .
30 N 4i 33 N 4i 4.33 .
30 N 4i 34 N 4i 6.40 .
30 N 4i 35 N 4i 6.00 .
30 N 4i 36 N 4i 3.17 .
30 N 4i 37 N 4i 2.57 .
30 N 4i 38 N 4i 7.92 .
31 N 4i 32 N 4i 4.36 .
31 N 4i 33 N 4i 2.70 .
31 N 4i 34 N 4i 4.97 .
31 N 4i 35 N 4i 3.47 .
31 N 4i 36 N 4i 2.50 .
31 N 4i 37 N 4i 3.13 .
31 N 4i 38 N 4i 5.64 .
32 N 4i 33 N 4i 4.97 .
32 N 4i 34 N 4i 2.70 .
32 N 4i 35 N 4i 2.50 .
32 N 4i 36 N 4i 3.47 .
32 N 4i 37 N 4i 5.64 .
32 N 4i 38 N 4i 3.13 .
33 N 4i 34 N 4i 4.14 .
33 N 4i 35 N 4i 3.23 .
33 N 4i 36 N 4i 2.87 .
33 N 4i 37 N 4i 2.53 .
33 N 4i 38 N 4i 5.30 .
34 N 4i 35 N 4i 2.87 .
34 N 4i 36 N 4i 3.23 .
34 N 4i 37 N 4i 5.30 .
34 N 4i 38 N 4i 2.53 .
35 N 4i 36 N 4i 4.20 .
35 N 4i 37 N 4i 4.94 .
35 N 4i 38 N 4i 3.41 .
36 N 4i 37 N 4i 3.41 .
36 N 4i 38 N 4i 4.94 .
37 N 4i 38 N 4i 7.20 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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

Materials Project: mp-1245508
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