Material:

Fe10NiN8

ID:

MMD-2681

Explore database:

Compounds with the same formula: Fe10NiN8 (1 entry found)
Compounds with the same elements: Fe-Ni-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

Fe10NiN8

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)

14.9261

b (Å)

3.8336

c (Å)

6.3599

α (deg.)

90.000

β (deg.)

105.871

γ (deg.)

90.000

Volume (Å3)

350.046

Density (g/cm3)

6.918

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

167.4 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: Fe10NiN8

1 entry found

Compounds with the same elements: Fe-Ni-N

9 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.57 μB/cell

Averaged magnetic moment

0.54 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 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 Fe 4i 0.786159 0.000000 0.827663 0.62 . .
2 Fe 4i 0.713841 0.500000 0.172337 0.62 . .
3 Fe 4i 0.979021 0.000000 0.783836 1.77 . .
4 Fe 4i 0.520979 0.500000 0.216164 1.77 . .
5 Fe 4i 0.669011 0.000000 0.456941 -0.26 . .
6 Fe 4i 0.830989 0.500000 0.543059 -0.26 . .
7 Fe 4i 0.586295 0.000000 0.994082 1.11 . .
8 Fe 4i 0.913705 0.500000 0.005918 1.11 . .
9 Fe 4i 0.656014 0.500000 0.708534 1.45 . .
10 Fe 4i 0.843986 0.000000 0.291466 1.45 . .
11 Fe 4i 0.286159 0.500000 0.827663 0.62 . .
12 Fe 4i 0.213841 0.000000 0.172337 0.62 . .
13 Fe 4i 0.479021 0.500000 0.783836 1.77 . .
14 Fe 4i 0.020979 0.000000 0.216164 1.77 . .
15 Fe 4i 0.169011 0.500000 0.456941 -0.26 . .
16 Fe 4i 0.330989 0.000000 0.543059 -0.26 . .
17 Fe 4i 0.086295 0.500000 0.994082 1.11 . .
18 Fe 4i 0.413705 0.000000 0.005918 1.11 . .
19 Fe 4i 0.156014 0.000000 0.708534 1.45 . .
20 Fe 4i 0.343986 0.500000 0.291466 1.45 . .
21 Ni 2d 0.000000 0.500000 0.500000 -0.04 . .
22 Ni 2d 0.500000 0.000000 0.500000 -0.04 . .
23 N 4i 0.894818 0.000000 0.042513 -0.01 . .
24 N 4i 0.605182 0.500000 0.957487 -0.01 . .
25 N 4i 0.808456 0.000000 0.561091 0.03 . .
26 N 4i 0.691544 0.500000 0.438909 0.03 . .
27 N 4i 0.656733 0.000000 0.747096 -0.02 . .
28 N 4i 0.843267 0.500000 0.252904 -0.02 . .
29 N 4i 0.954249 0.500000 0.746283 -0.00 . .
30 N 4i 0.545751 0.000000 0.253717 -0.00 . .
31 N 4i 0.394818 0.500000 0.042513 -0.01 . .
32 N 4i 0.105182 0.000000 0.957487 -0.01 . .
33 N 4i 0.308456 0.500000 0.561091 0.03 . .
34 N 4i 0.191544 0.000000 0.438909 0.03 . .
35 N 4i 0.156733 0.500000 0.747096 -0.02 . .
36 N 4i 0.343267 0.000000 0.252904 -0.02 . .
37 N 4i 0.454249 0.000000 0.746283 -0.00 . .
38 N 4i 0.045751 0.500000 0.253717 -0.00 . .
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 Fe 4i 2 Fe 4i 3.31 .
1 Fe 4i 3 Fe 4i 2.97 .
1 Fe 4i 4 Fe 4i 5.10 .
1 Fe 4i 5 Fe 4i 2.52 .
1 Fe 4i 6 Fe 4i 2.84 .
1 Fe 4i 7 Fe 4i 3.43 .
1 Fe 4i 8 Fe 4i 2.72 .
1 Fe 4i 9 Fe 4i 2.69 .
1 Fe 4i 10 Fe 4i 2.84 .
1 Fe 4i 11 Fe 4i 7.71 .
1 Fe 4i 12 Fe 4i 6.16 .
1 Fe 4i 13 Fe 4i 4.91 .
1 Fe 4i 14 Fe 4i 3.70 .
1 Fe 4i 15 Fe 4i 6.31 .
1 Fe 4i 16 Fe 4i 6.54 .
1 Fe 4i 17 Fe 4i 4.72 .
1 Fe 4i 18 Fe 4i 5.97 .
1 Fe 4i 19 Fe 4i 5.77 .
1 Fe 4i 20 Fe 4i 6.82 .
1 Fe 4i 21 Ni 2d 4.67 .
1 Fe 4i 22 Ni 2d 4.21 .
1 Fe 4i 23 N 4i 1.81 .
1 Fe 4i 24 N 4i 3.59 .
1 Fe 4i 25 N 4i 1.81 .
1 Fe 4i 26 N 4i 3.14 .
1 Fe 4i 27 N 4i 1.86 .
1 Fe 4i 28 N 4i 3.23 .
1 Fe 4i 29 N 4i 3.31 .
1 Fe 4i 30 N 4i 4.36 .
1 Fe 4i 31 N 4i 6.64 .
1 Fe 4i 32 N 4i 4.60 .
1 Fe 4i 33 N 4i 7.13 .
1 Fe 4i 34 N 4i 6.23 .
1 Fe 4i 35 N 4i 6.01 .
1 Fe 4i 36 N 4i 6.62 .
1 Fe 4i 37 N 4i 4.84 .
1 Fe 4i 38 N 4i 4.50 .
2 Fe 4i 3 Fe 4i 5.10 .
2 Fe 4i 4 Fe 4i 2.97 .
2 Fe 4i 5 Fe 4i 2.84 .
2 Fe 4i 6 Fe 4i 2.52 .
2 Fe 4i 7 Fe 4i 2.72 .
2 Fe 4i 8 Fe 4i 3.43 .
2 Fe 4i 9 Fe 4i 2.84 .
2 Fe 4i 10 Fe 4i 2.69 .
2 Fe 4i 11 Fe 4i 6.16 .
2 Fe 4i 12 Fe 4i 7.71 .
2 Fe 4i 13 Fe 4i 3.70 .
2 Fe 4i 14 Fe 4i 4.91 .
2 Fe 4i 15 Fe 4i 6.54 .
2 Fe 4i 16 Fe 4i 6.31 .
2 Fe 4i 17 Fe 4i 5.97 .
2 Fe 4i 18 Fe 4i 4.72 .
2 Fe 4i 19 Fe 4i 6.82 .
2 Fe 4i 20 Fe 4i 5.77 .
2 Fe 4i 21 Ni 2d 4.21 .
2 Fe 4i 22 Ni 2d 4.67 .
2 Fe 4i 23 N 4i 3.59 .
2 Fe 4i 24 N 4i 1.81 .
2 Fe 4i 25 N 4i 3.14 .
2 Fe 4i 26 N 4i 1.81 .
2 Fe 4i 27 N 4i 3.23 .
2 Fe 4i 28 N 4i 1.86 .
2 Fe 4i 29 N 4i 4.36 .
2 Fe 4i 30 N 4i 3.31 .
2 Fe 4i 31 N 4i 4.60 .
2 Fe 4i 32 N 4i 6.64 .
2 Fe 4i 33 N 4i 6.23 .
2 Fe 4i 34 N 4i 7.13 .
2 Fe 4i 35 N 4i 6.62 .
2 Fe 4i 36 N 4i 6.01 .
2 Fe 4i 37 N 4i 4.50 .
2 Fe 4i 38 N 4i 4.84 .
3 Fe 4i 4 Fe 4i 7.07 .
3 Fe 4i 5 Fe 4i 4.52 .
3 Fe 4i 6 Fe 4i 3.01 .
3 Fe 4i 7 Fe 4i 6.36 .
3 Fe 4i 8 Fe 4i 2.72 .
3 Fe 4i 9 Fe 4i 5.09 .
3 Fe 4i 10 Fe 4i 3.23 .
3 Fe 4i 11 Fe 4i 4.91 .
3 Fe 4i 12 Fe 4i 3.70 .
3 Fe 4i 13 Fe 4i 7.71 .
3 Fe 4i 14 Fe 4i 2.65 .
3 Fe 4i 15 Fe 4i 4.39 .
3 Fe 4i 16 Fe 4i 5.86 .
3 Fe 4i 17 Fe 4i 2.62 .
3 Fe 4i 18 Fe 4i 6.25 .
3 Fe 4i 19 Fe 4i 2.81 .
3 Fe 4i 20 Fe 4i 5.84 .
3 Fe 4i 21 Ni 2d 2.71 .
3 Fe 4i 22 Ni 2d 6.88 .
3 Fe 4i 23 N 4i 2.33 .
3 Fe 4i 24 N 4i 6.28 .
3 Fe 4i 25 N 4i 2.55 .
3 Fe 4i 26 N 4i 4.66 .
3 Fe 4i 27 N 4i 4.75 .
3 Fe 4i 28 N 4i 3.93 .
3 Fe 4i 29 N 4i 1.95 .
3 Fe 4i 30 N 4i 6.42 .
3 Fe 4i 31 N 4i 6.27 .
3 Fe 4i 32 N 4i 1.90 .
3 Fe 4i 33 N 4i 5.80 .
3 Fe 4i 34 N 4i 4.32 .
3 Fe 4i 35 N 4i 3.33 .
3 Fe 4i 36 N 4i 5.44 .
3 Fe 4i 37 N 4i 7.16 .
3 Fe 4i 38 N 4i 3.46 .
4 Fe 4i 5 Fe 4i 3.01 .
4 Fe 4i 6 Fe 4i 4.52 .
4 Fe 4i 7 Fe 4i 2.72 .
4 Fe 4i 8 Fe 4i 6.36 .
4 Fe 4i 9 Fe 4i 3.23 .
4 Fe 4i 10 Fe 4i 5.09 .
4 Fe 4i 11 Fe 4i 3.70 .
4 Fe 4i 12 Fe 4i 4.91 .
4 Fe 4i 13 Fe 4i 2.65 .
4 Fe 4i 14 Fe 4i 7.71 .
4 Fe 4i 15 Fe 4i 5.86 .
4 Fe 4i 16 Fe 4i 4.39 .
4 Fe 4i 17 Fe 4i 6.25 .
4 Fe 4i 18 Fe 4i 2.62 .
4 Fe 4i 19 Fe 4i 5.84 .
4 Fe 4i 20 Fe 4i 2.81 .
4 Fe 4i 21 Ni 2d 6.88 .
4 Fe 4i 22 Ni 2d 2.71 .
4 Fe 4i 23 N 4i 6.28 .
4 Fe 4i 24 N 4i 2.33 .
4 Fe 4i 25 N 4i 4.66 .
4 Fe 4i 26 N 4i 2.55 .
4 Fe 4i 27 N 4i 3.93 .
4 Fe 4i 28 N 4i 4.75 .
4 Fe 4i 29 N 4i 6.42 .
4 Fe 4i 30 N 4i 1.95 .
4 Fe 4i 31 N 4i 1.90 .
4 Fe 4i 32 N 4i 6.27 .
4 Fe 4i 33 N 4i 4.32 .
4 Fe 4i 34 N 4i 5.80 .
4 Fe 4i 35 N 4i 5.44 .
4 Fe 4i 36 N 4i 3.33 .
4 Fe 4i 37 N 4i 3.46 .
4 Fe 4i 38 N 4i 7.16 .
5 Fe 4i 6 Fe 4i 3.02 .
5 Fe 4i 7 Fe 4i 2.86 .
5 Fe 4i 8 Fe 4i 4.71 .
5 Fe 4i 9 Fe 4i 2.54 .
5 Fe 4i 10 Fe 4i 3.07 .
5 Fe 4i 11 Fe 4i 6.31 .
5 Fe 4i 12 Fe 4i 6.54 .
5 Fe 4i 13 Fe 4i 4.39 .
5 Fe 4i 14 Fe 4i 5.86 .
5 Fe 4i 15 Fe 4i 7.71 .
5 Fe 4i 16 Fe 4i 5.22 .
5 Fe 4i 17 Fe 4i 6.52 .
5 Fe 4i 18 Fe 4i 4.10 .
5 Fe 4i 19 Fe 4i 7.00 .
5 Fe 4i 20 Fe 4i 5.05 .
5 Fe 4i 21 Ni 2d 5.24 .
5 Fe 4i 22 Ni 2d 2.61 .
5 Fe 4i 23 N 4i 4.29 .
5 Fe 4i 24 N 4i 3.61 .
5 Fe 4i 25 N 4i 2.00 .
5 Fe 4i 26 N 4i 1.95 .
5 Fe 4i 27 N 4i 1.90 .
5 Fe 4i 28 N 4i 3.74 .
5 Fe 4i 29 N 4i 4.57 .
5 Fe 4i 30 N 4i 1.94 .
5 Fe 4i 31 N 4i 4.63 .
5 Fe 4i 32 N 4i 6.42 .
5 Fe 4i 33 N 4i 5.92 .
5 Fe 4i 34 N 4i 7.10 .
5 Fe 4i 35 N 4i 7.26 .
5 Fe 4i 36 N 4i 4.68 .
5 Fe 4i 37 N 4i 4.11 .
5 Fe 4i 38 N 4i 6.40 .
6 Fe 4i 7 Fe 4i 4.71 .
6 Fe 4i 8 Fe 4i 2.86 .
6 Fe 4i 9 Fe 4i 3.07 .
6 Fe 4i 10 Fe 4i 2.54 .
6 Fe 4i 11 Fe 4i 6.54 .
6 Fe 4i 12 Fe 4i 6.31 .
6 Fe 4i 13 Fe 4i 5.86 .
6 Fe 4i 14 Fe 4i 4.39 .
6 Fe 4i 15 Fe 4i 5.22 .
6 Fe 4i 16 Fe 4i 7.71 .
6 Fe 4i 17 Fe 4i 4.10 .
6 Fe 4i 18 Fe 4i 6.52 .
6 Fe 4i 19 Fe 4i 5.05 .
6 Fe 4i 20 Fe 4i 7.00 .
6 Fe 4i 21 Ni 2d 2.61 .
6 Fe 4i 22 Ni 2d 5.24 .
6 Fe 4i 23 N 4i 3.61 .
6 Fe 4i 24 N 4i 4.29 .
6 Fe 4i 25 N 4i 1.95 .
6 Fe 4i 26 N 4i 2.00 .
6 Fe 4i 27 N 4i 3.74 .
6 Fe 4i 28 N 4i 1.90 .
6 Fe 4i 29 N 4i 1.94 .
6 Fe 4i 30 N 4i 4.57 .
6 Fe 4i 31 N 4i 6.42 .
6 Fe 4i 32 N 4i 4.63 .
6 Fe 4i 33 N 4i 7.10 .
6 Fe 4i 34 N 4i 5.92 .
6 Fe 4i 35 N 4i 4.68 .
6 Fe 4i 36 N 4i 7.26 .
6 Fe 4i 37 N 4i 6.40 .
6 Fe 4i 38 N 4i 4.11 .
7 Fe 4i 8 Fe 4i 5.23 .
7 Fe 4i 9 Fe 4i 3.01 .
7 Fe 4i 10 Fe 4i 3.79 .
7 Fe 4i 11 Fe 4i 4.72 .
7 Fe 4i 12 Fe 4i 5.97 .
7 Fe 4i 13 Fe 4i 2.62 .
7 Fe 4i 14 Fe 4i 6.25 .
7 Fe 4i 15 Fe 4i 6.52 .
7 Fe 4i 16 Fe 4i 4.10 .
7 Fe 4i 17 Fe 4i 7.71 .
7 Fe 4i 18 Fe 4i 2.60 .
7 Fe 4i 19 Fe 4i 6.18 .
7 Fe 4i 20 Fe 4i 4.91 .
7 Fe 4i 21 Ni 2d 6.43 .
7 Fe 4i 22 Ni 2d 3.05 .
7 Fe 4i 23 N 4i 4.53 .
7 Fe 4i 24 N 4i 1.96 .
7 Fe 4i 25 N 4i 4.18 .
7 Fe 4i 26 N 4i 3.42 .
7 Fe 4i 27 N 4i 2.12 .
7 Fe 4i 28 N 4i 4.20 .
7 Fe 4i 29 N 4i 6.41 .
7 Fe 4i 30 N 4i 1.91 .
7 Fe 4i 31 N 4i 3.52 .
7 Fe 4i 32 N 4i 7.12 .
7 Fe 4i 33 N 4i 4.71 .
7 Fe 4i 34 N 4i 5.98 .
7 Fe 4i 35 N 4i 6.46 .
7 Fe 4i 36 N 4i 4.37 .
7 Fe 4i 37 N 4i 2.16 .
7 Fe 4i 38 N 4i 6.87 .
8 Fe 4i 9 Fe 4i 3.79 .
8 Fe 4i 10 Fe 4i 3.01 .
8 Fe 4i 11 Fe 4i 5.97 .
8 Fe 4i 12 Fe 4i 4.72 .
8 Fe 4i 13 Fe 4i 6.25 .
8 Fe 4i 14 Fe 4i 2.62 .
8 Fe 4i 15 Fe 4i 4.10 .
8 Fe 4i 16 Fe 4i 6.52 .
8 Fe 4i 17 Fe 4i 2.60 .
8 Fe 4i 18 Fe 4i 7.71 .
8 Fe 4i 19 Fe 4i 4.91 .
8 Fe 4i 20 Fe 4i 6.18 .
8 Fe 4i 21 Ni 2d 3.05 .
8 Fe 4i 22 Ni 2d 6.43 .
8 Fe 4i 23 N 4i 1.96 .
8 Fe 4i 24 N 4i 4.53 .
8 Fe 4i 25 N 4i 3.42 .
8 Fe 4i 26 N 4i 4.18 .
8 Fe 4i 27 N 4i 4.20 .
8 Fe 4i 28 N 4i 2.12 .
8 Fe 4i 29 N 4i 1.91 .
8 Fe 4i 30 N 4i 6.41 .
8 Fe 4i 31 N 4i 7.12 .
8 Fe 4i 32 N 4i 3.52 .
8 Fe 4i 33 N 4i 5.98 .
8 Fe 4i 34 N 4i 4.71 .
8 Fe 4i 35 N 4i 4.37 .
8 Fe 4i 36 N 4i 6.46 .
8 Fe 4i 37 N 4i 6.87 .
8 Fe 4i 38 N 4i 2.16 .
9 Fe 4i 10 Fe 4i 4.43 .
9 Fe 4i 11 Fe 4i 5.77 .
9 Fe 4i 12 Fe 4i 6.82 .
9 Fe 4i 13 Fe 4i 2.81 .
9 Fe 4i 14 Fe 4i 5.84 .
9 Fe 4i 15 Fe 4i 7.00 .
9 Fe 4i 16 Fe 4i 5.05 .
9 Fe 4i 17 Fe 4i 6.18 .
9 Fe 4i 18 Fe 4i 4.91 .
9 Fe 4i 19 Fe 4i 7.71 .
9 Fe 4i 20 Fe 4i 4.69 .
9 Fe 4i 21 Ni 2d 5.64 .
9 Fe 4i 22 Ni 2d 3.03 .
9 Fe 4i 23 N 4i 4.09 .
9 Fe 4i 24 N 4i 1.93 .
9 Fe 4i 25 N 4i 3.30 .
9 Fe 4i 26 N 4i 1.93 .
9 Fe 4i 27 N 4i 1.93 .
9 Fe 4i 28 N 4i 3.81 .
9 Fe 4i 29 N 4i 4.39 .
9 Fe 4i 30 N 4i 3.49 .
9 Fe 4i 31 N 4i 4.91 .
9 Fe 4i 32 N 4i 6.73 .
9 Fe 4i 33 N 4i 5.01 .
9 Fe 4i 34 N 4i 6.94 .
9 Fe 4i 35 N 4i 7.41 .
9 Fe 4i 36 N 4i 5.14 .
9 Fe 4i 37 N 4i 3.63 .
9 Fe 4i 38 N 4i 5.90 .
10 Fe 4i 11 Fe 4i 6.82 .
10 Fe 4i 12 Fe 4i 5.77 .
10 Fe 4i 13 Fe 4i 5.84 .
10 Fe 4i 14 Fe 4i 2.81 .
10 Fe 4i 15 Fe 4i 5.05 .
10 Fe 4i 16 Fe 4i 7.00 .
10 Fe 4i 17 Fe 4i 4.91 .
10 Fe 4i 18 Fe 4i 6.18 .
10 Fe 4i 19 Fe 4i 4.69 .
10 Fe 4i 20 Fe 4i 7.71 .
10 Fe 4i 21 Ni 2d 3.03 .
10 Fe 4i 22 Ni 2d 5.64 .
10 Fe 4i 23 N 4i 1.93 .
10 Fe 4i 24 N 4i 4.09 .
10 Fe 4i 25 N 4i 1.93 .
10 Fe 4i 26 N 4i 3.30 .
10 Fe 4i 27 N 4i 3.81 .
10 Fe 4i 28 N 4i 1.93 .
10 Fe 4i 29 N 4i 3.49 .
10 Fe 4i 30 N 4i 4.39 .
10 Fe 4i 31 N 4i 6.73 .
10 Fe 4i 32 N 4i 4.91 .
10 Fe 4i 33 N 4i 6.94 .
10 Fe 4i 34 N 4i 5.01 .
10 Fe 4i 35 N 4i 5.14 .
10 Fe 4i 36 N 4i 7.41 .
10 Fe 4i 37 N 4i 5.90 .
10 Fe 4i 38 N 4i 3.63 .
11 Fe 4i 12 Fe 4i 3.31 .
11 Fe 4i 13 Fe 4i 2.97 .
11 Fe 4i 14 Fe 4i 5.10 .
11 Fe 4i 15 Fe 4i 2.52 .
11 Fe 4i 16 Fe 4i 2.84 .
11 Fe 4i 17 Fe 4i 3.43 .
11 Fe 4i 18 Fe 4i 2.72 .
11 Fe 4i 19 Fe 4i 2.69 .
11 Fe 4i 20 Fe 4i 2.84 .
11 Fe 4i 21 Ni 2d 4.21 .
11 Fe 4i 22 Ni 2d 4.67 .
11 Fe 4i 23 N 4i 6.64 .
11 Fe 4i 24 N 4i 4.60 .
11 Fe 4i 25 N 4i 7.13 .
11 Fe 4i 26 N 4i 6.23 .
11 Fe 4i 27 N 4i 6.01 .
11 Fe 4i 28 N 4i 6.62 .
11 Fe 4i 29 N 4i 4.84 .
11 Fe 4i 30 N 4i 4.50 .
11 Fe 4i 31 N 4i 1.81 .
11 Fe 4i 32 N 4i 3.59 .
11 Fe 4i 33 N 4i 1.81 .
11 Fe 4i 34 N 4i 3.14 .
11 Fe 4i 35 N 4i 1.86 .
11 Fe 4i 36 N 4i 3.23 .
11 Fe 4i 37 N 4i 3.31 .
11 Fe 4i 38 N 4i 4.36 .
12 Fe 4i 13 Fe 4i 5.10 .
12 Fe 4i 14 Fe 4i 2.97 .
12 Fe 4i 15 Fe 4i 2.84 .
12 Fe 4i 16 Fe 4i 2.52 .
12 Fe 4i 17 Fe 4i 2.72 .
12 Fe 4i 18 Fe 4i 3.43 .
12 Fe 4i 19 Fe 4i 2.84 .
12 Fe 4i 20 Fe 4i 2.69 .
12 Fe 4i 21 Ni 2d 4.67 .
12 Fe 4i 22 Ni 2d 4.21 .
12 Fe 4i 23 N 4i 4.60 .
12 Fe 4i 24 N 4i 6.64 .
12 Fe 4i 25 N 4i 6.23 .
12 Fe 4i 26 N 4i 7.13 .
12 Fe 4i 27 N 4i 6.62 .
12 Fe 4i 28 N 4i 6.01 .
12 Fe 4i 29 N 4i 4.50 .
12 Fe 4i 30 N 4i 4.84 .
12 Fe 4i 31 N 4i 3.59 .
12 Fe 4i 32 N 4i 1.81 .
12 Fe 4i 33 N 4i 3.14 .
12 Fe 4i 34 N 4i 1.81 .
12 Fe 4i 35 N 4i 3.23 .
12 Fe 4i 36 N 4i 1.86 .
12 Fe 4i 37 N 4i 4.36 .
12 Fe 4i 38 N 4i 3.31 .
13 Fe 4i 14 Fe 4i 7.07 .
13 Fe 4i 15 Fe 4i 4.52 .
13 Fe 4i 16 Fe 4i 3.01 .
13 Fe 4i 17 Fe 4i 6.36 .
13 Fe 4i 18 Fe 4i 2.72 .
13 Fe 4i 19 Fe 4i 5.09 .
13 Fe 4i 20 Fe 4i 3.23 .
13 Fe 4i 21 Ni 2d 6.88 .
13 Fe 4i 22 Ni 2d 2.71 .
13 Fe 4i 23 N 4i 6.27 .
13 Fe 4i 24 N 4i 1.90 .
13 Fe 4i 25 N 4i 5.80 .
13 Fe 4i 26 N 4i 4.32 .
13 Fe 4i 27 N 4i 3.33 .
13 Fe 4i 28 N 4i 5.44 .
13 Fe 4i 29 N 4i 7.16 .
13 Fe 4i 30 N 4i 3.46 .
13 Fe 4i 31 N 4i 2.33 .
13 Fe 4i 32 N 4i 6.28 .
13 Fe 4i 33 N 4i 2.55 .
13 Fe 4i 34 N 4i 4.66 .
13 Fe 4i 35 N 4i 4.75 .
13 Fe 4i 36 N 4i 3.93 .
13 Fe 4i 37 N 4i 1.95 .
13 Fe 4i 38 N 4i 6.42 .
14 Fe 4i 15 Fe 4i 3.01 .
14 Fe 4i 16 Fe 4i 4.52 .
14 Fe 4i 17 Fe 4i 2.72 .
14 Fe 4i 18 Fe 4i 6.36 .
14 Fe 4i 19 Fe 4i 3.23 .
14 Fe 4i 20 Fe 4i 5.09 .
14 Fe 4i 21 Ni 2d 2.71 .
14 Fe 4i 22 Ni 2d 6.88 .
14 Fe 4i 23 N 4i 1.90 .
14 Fe 4i 24 N 4i 6.27 .
14 Fe 4i 25 N 4i 4.32 .
14 Fe 4i 26 N 4i 5.80 .
14 Fe 4i 27 N 4i 5.44 .
14 Fe 4i 28 N 4i 3.33 .
14 Fe 4i 29 N 4i 3.46 .
14 Fe 4i 30 N 4i 7.16 .
14 Fe 4i 31 N 4i 6.28 .
14 Fe 4i 32 N 4i 2.33 .
14 Fe 4i 33 N 4i 4.66 .
14 Fe 4i 34 N 4i 2.55 .
14 Fe 4i 35 N 4i 3.93 .
14 Fe 4i 36 N 4i 4.75 .
14 Fe 4i 37 N 4i 6.42 .
14 Fe 4i 38 N 4i 1.95 .
15 Fe 4i 16 Fe 4i 3.02 .
15 Fe 4i 17 Fe 4i 2.86 .
15 Fe 4i 18 Fe 4i 4.71 .
15 Fe 4i 19 Fe 4i 2.54 .
15 Fe 4i 20 Fe 4i 3.07 .
15 Fe 4i 21 Ni 2d 2.61 .
15 Fe 4i 22 Ni 2d 5.24 .
15 Fe 4i 23 N 4i 4.63 .
15 Fe 4i 24 N 4i 6.42 .
15 Fe 4i 25 N 4i 5.92 .
15 Fe 4i 26 N 4i 7.10 .
15 Fe 4i 27 N 4i 7.26 .
15 Fe 4i 28 N 4i 4.68 .
15 Fe 4i 29 N 4i 4.11 .
15 Fe 4i 30 N 4i 6.40 .
15 Fe 4i 31 N 4i 4.29 .
15 Fe 4i 32 N 4i 3.61 .
15 Fe 4i 33 N 4i 2.00 .
15 Fe 4i 34 N 4i 1.95 .
15 Fe 4i 35 N 4i 1.90 .
15 Fe 4i 36 N 4i 3.74 .
15 Fe 4i 37 N 4i 4.57 .
15 Fe 4i 38 N 4i 1.94 .
16 Fe 4i 17 Fe 4i 4.71 .
16 Fe 4i 18 Fe 4i 2.86 .
16 Fe 4i 19 Fe 4i 3.07 .
16 Fe 4i 20 Fe 4i 2.54 .
16 Fe 4i 21 Ni 2d 5.24 .
16 Fe 4i 22 Ni 2d 2.61 .
16 Fe 4i 23 N 4i 6.42 .
16 Fe 4i 24 N 4i 4.63 .
16 Fe 4i 25 N 4i 7.10 .
16 Fe 4i 26 N 4i 5.92 .
16 Fe 4i 27 N 4i 4.68 .
16 Fe 4i 28 N 4i 7.26 .
16 Fe 4i 29 N 4i 6.40 .
16 Fe 4i 30 N 4i 4.11 .
16 Fe 4i 31 N 4i 3.61 .
16 Fe 4i 32 N 4i 4.29 .
16 Fe 4i 33 N 4i 1.95 .
16 Fe 4i 34 N 4i 2.00 .
16 Fe 4i 35 N 4i 3.74 .
16 Fe 4i 36 N 4i 1.90 .
16 Fe 4i 37 N 4i 1.94 .
16 Fe 4i 38 N 4i 4.57 .
17 Fe 4i 18 Fe 4i 5.23 .
17 Fe 4i 19 Fe 4i 3.01 .
17 Fe 4i 20 Fe 4i 3.79 .
17 Fe 4i 21 Ni 2d 3.05 .
17 Fe 4i 22 Ni 2d 6.43 .
17 Fe 4i 23 N 4i 3.52 .
17 Fe 4i 24 N 4i 7.12 .
17 Fe 4i 25 N 4i 4.71 .
17 Fe 4i 26 N 4i 5.98 .
17 Fe 4i 27 N 4i 6.46 .
17 Fe 4i 28 N 4i 4.37 .
17 Fe 4i 29 N 4i 2.16 .
17 Fe 4i 30 N 4i 6.87 .
17 Fe 4i 31 N 4i 4.53 .
17 Fe 4i 32 N 4i 1.96 .
17 Fe 4i 33 N 4i 4.18 .
17 Fe 4i 34 N 4i 3.42 .
17 Fe 4i 35 N 4i 2.12 .
17 Fe 4i 36 N 4i 4.20 .
17 Fe 4i 37 N 4i 6.41 .
17 Fe 4i 38 N 4i 1.91 .
18 Fe 4i 19 Fe 4i 3.79 .
18 Fe 4i 20 Fe 4i 3.01 .
18 Fe 4i 21 Ni 2d 6.43 .
18 Fe 4i 22 Ni 2d 3.05 .
18 Fe 4i 23 N 4i 7.12 .
18 Fe 4i 24 N 4i 3.52 .
18 Fe 4i 25 N 4i 5.98 .
18 Fe 4i 26 N 4i 4.71 .
18 Fe 4i 27 N 4i 4.37 .
18 Fe 4i 28 N 4i 6.46 .
18 Fe 4i 29 N 4i 6.87 .
18 Fe 4i 30 N 4i 2.16 .
18 Fe 4i 31 N 4i 1.96 .
18 Fe 4i 32 N 4i 4.53 .
18 Fe 4i 33 N 4i 3.42 .
18 Fe 4i 34 N 4i 4.18 .
18 Fe 4i 35 N 4i 4.20 .
18 Fe 4i 36 N 4i 2.12 .
18 Fe 4i 37 N 4i 1.91 .
18 Fe 4i 38 N 4i 6.41 .
19 Fe 4i 20 Fe 4i 4.43 .
19 Fe 4i 21 Ni 2d 3.03 .
19 Fe 4i 22 Ni 2d 5.64 .
19 Fe 4i 23 N 4i 4.91 .
19 Fe 4i 24 N 4i 6.73 .
19 Fe 4i 25 N 4i 5.01 .
19 Fe 4i 26 N 4i 6.94 .
19 Fe 4i 27 N 4i 7.41 .
19 Fe 4i 28 N 4i 5.14 .
19 Fe 4i 29 N 4i 3.63 .
19 Fe 4i 30 N 4i 5.90 .
19 Fe 4i 31 N 4i 4.09 .
19 Fe 4i 32 N 4i 1.93 .
19 Fe 4i 33 N 4i 3.30 .
19 Fe 4i 34 N 4i 1.93 .
19 Fe 4i 35 N 4i 1.93 .
19 Fe 4i 36 N 4i 3.81 .
19 Fe 4i 37 N 4i 4.39 .
19 Fe 4i 38 N 4i 3.49 .
20 Fe 4i 21 Ni 2d 5.64 .
20 Fe 4i 22 Ni 2d 3.03 .
20 Fe 4i 23 N 4i 6.73 .
20 Fe 4i 24 N 4i 4.91 .
20 Fe 4i 25 N 4i 6.94 .
20 Fe 4i 26 N 4i 5.01 .
20 Fe 4i 27 N 4i 5.14 .
20 Fe 4i 28 N 4i 7.41 .
20 Fe 4i 29 N 4i 5.90 .
20 Fe 4i 30 N 4i 3.63 .
20 Fe 4i 31 N 4i 1.93 .
20 Fe 4i 32 N 4i 4.09 .
20 Fe 4i 33 N 4i 1.93 .
20 Fe 4i 34 N 4i 3.30 .
20 Fe 4i 35 N 4i 3.81 .
20 Fe 4i 36 N 4i 1.93 .
20 Fe 4i 37 N 4i 3.49 .
20 Fe 4i 38 N 4i 4.39 .
21 Ni 2d 22 Ni 2d 7.71 .
21 Ni 2d 23 N 4i 3.48 .
21 Ni 2d 24 N 4i 5.96 .
21 Ni 2d 25 N 4i 3.55 .
21 Ni 2d 26 N 4i 4.51 .
21 Ni 2d 27 N 4i 6.07 .
21 Ni 2d 28 N 4i 2.44 .
21 Ni 2d 29 N 4i 1.87 .
21 Ni 2d 30 N 4i 6.80 .
21 Ni 2d 31 N 4i 5.96 .
21 Ni 2d 32 N 4i 3.48 .
21 Ni 2d 33 N 4i 4.51 .
21 Ni 2d 34 N 4i 3.55 .
21 Ni 2d 35 N 4i 2.44 .
21 Ni 2d 36 N 4i 6.07 .
21 Ni 2d 37 N 4i 6.80 .
21 Ni 2d 38 N 4i 1.87 .
22 Ni 2d 23 N 4i 5.96 .
22 Ni 2d 24 N 4i 3.48 .
22 Ni 2d 25 N 4i 4.51 .
22 Ni 2d 26 N 4i 3.55 .
22 Ni 2d 27 N 4i 2.44 .
22 Ni 2d 28 N 4i 6.07 .
22 Ni 2d 29 N 4i 6.80 .
22 Ni 2d 30 N 4i 1.87 .
22 Ni 2d 31 N 4i 3.48 .
22 Ni 2d 32 N 4i 5.96 .
22 Ni 2d 33 N 4i 3.55 .
22 Ni 2d 34 N 4i 4.51 .
22 Ni 2d 35 N 4i 6.07 .
22 Ni 2d 36 N 4i 2.44 .
22 Ni 2d 37 N 4i 1.87 .
22 Ni 2d 38 N 4i 6.80 .
23 N 4i 24 N 4i 4.62 .
23 N 4i 25 N 4i 2.98 .
23 N 4i 26 N 4i 4.61 .
23 N 4i 27 N 4i 3.54 .
23 N 4i 28 N 4i 2.57 .
23 N 4i 29 N 4i 2.99 .
23 N 4i 30 N 4i 5.73 .
23 N 4i 31 N 4i 7.71 .
23 N 4i 32 N 4i 3.33 .
23 N 4i 33 N 4i 6.44 .
23 N 4i 34 N 4i 4.46 .
23 N 4i 35 N 4i 5.15 .
23 N 4i 36 N 4i 6.46 .
23 N 4i 37 N 4i 6.33 .
23 N 4i 38 N 4i 2.98 .
24 N 4i 25 N 4i 4.61 .
24 N 4i 26 N 4i 2.98 .
24 N 4i 27 N 4i 2.57 .
24 N 4i 28 N 4i 3.54 .
24 N 4i 29 N 4i 5.73 .
24 N 4i 30 N 4i 2.99 .
24 N 4i 31 N 4i 3.33 .
24 N 4i 32 N 4i 7.71 .
24 N 4i 33 N 4i 4.46 .
24 N 4i 34 N 4i 6.44 .
24 N 4i 35 N 4i 6.46 .
24 N 4i 36 N 4i 5.15 .
24 N 4i 37 N 4i 2.98 .
24 N 4i 38 N 4i 6.33 .
25 N 4i 26 N 4i 2.57 .
25 N 4i 27 N 4i 2.83 .
25 N 4i 28 N 4i 2.89 .
25 N 4i 29 N 4i 2.90 .
25 N 4i 30 N 4i 3.87 .
25 N 4i 31 N 4i 6.44 .
25 N 4i 32 N 4i 4.46 .
25 N 4i 33 N 4i 7.71 .
25 N 4i 34 N 4i 5.98 .
25 N 4i 35 N 4i 5.36 .
25 N 4i 36 N 4i 6.68 .
25 N 4i 37 N 4i 5.72 .
25 N 4i 38 N 4i 4.88 .
26 N 4i 27 N 4i 2.89 .
26 N 4i 28 N 4i 2.83 .
26 N 4i 29 N 4i 3.87 .
26 N 4i 30 N 4i 2.90 .
26 N 4i 31 N 4i 4.46 .
26 N 4i 32 N 4i 6.44 .
26 N 4i 33 N 4i 5.98 .
26 N 4i 34 N 4i 7.71 .
26 N 4i 35 N 4i 6.68 .
26 N 4i 36 N 4i 5.36 .
26 N 4i 37 N 4i 4.88 .
26 N 4i 38 N 4i 5.72 .
27 N 4i 28 N 4i 4.11 .
27 N 4i 29 N 4i 4.84 .
27 N 4i 30 N 4i 3.12 .
27 N 4i 31 N 4i 5.15 .
27 N 4i 32 N 4i 6.46 .
27 N 4i 33 N 4i 5.36 .
27 N 4i 34 N 4i 6.68 .
27 N 4i 35 N 4i 7.71 .
27 N 4i 36 N 4i 4.87 .
27 N 4i 37 N 4i 3.02 .
27 N 4i 38 N 4i 6.13 .
28 N 4i 29 N 4i 3.12 .
28 N 4i 30 N 4i 4.84 .
28 N 4i 31 N 4i 6.46 .
28 N 4i 32 N 4i 5.15 .
28 N 4i 33 N 4i 6.68 .
28 N 4i 34 N 4i 5.36 .
28 N 4i 35 N 4i 4.87 .
28 N 4i 36 N 4i 7.71 .
28 N 4i 37 N 4i 6.13 .
28 N 4i 38 N 4i 3.02 .
29 N 4i 30 N 4i 6.34 .
29 N 4i 31 N 4i 6.33 .
29 N 4i 32 N 4i 2.98 .
29 N 4i 33 N 4i 5.72 .
29 N 4i 34 N 4i 4.88 .
29 N 4i 35 N 4i 3.02 .
29 N 4i 36 N 4i 6.13 .
29 N 4i 37 N 4i 7.71 .
29 N 4i 38 N 4i 3.14 .
30 N 4i 31 N 4i 2.98 .
30 N 4i 32 N 4i 6.33 .
30 N 4i 33 N 4i 4.88 .
30 N 4i 34 N 4i 5.72 .
30 N 4i 35 N 4i 6.13 .
30 N 4i 36 N 4i 3.02 .
30 N 4i 37 N 4i 3.14 .
30 N 4i 38 N 4i 7.71 .
31 N 4i 32 N 4i 4.62 .
31 N 4i 33 N 4i 2.98 .
31 N 4i 34 N 4i 4.61 .
31 N 4i 35 N 4i 3.54 .
31 N 4i 36 N 4i 2.57 .
31 N 4i 37 N 4i 2.99 .
31 N 4i 38 N 4i 5.73 .
32 N 4i 33 N 4i 4.61 .
32 N 4i 34 N 4i 2.98 .
32 N 4i 35 N 4i 2.57 .
32 N 4i 36 N 4i 3.54 .
32 N 4i 37 N 4i 5.73 .
32 N 4i 38 N 4i 2.99 .
33 N 4i 34 N 4i 2.57 .
33 N 4i 35 N 4i 2.83 .
33 N 4i 36 N 4i 2.89 .
33 N 4i 37 N 4i 2.90 .
33 N 4i 38 N 4i 3.87 .
34 N 4i 35 N 4i 2.89 .
34 N 4i 36 N 4i 2.83 .
34 N 4i 37 N 4i 3.87 .
34 N 4i 38 N 4i 2.90 .
35 N 4i 36 N 4i 4.11 .
35 N 4i 37 N 4i 4.84 .
35 N 4i 38 N 4i 3.12 .
36 N 4i 37 N 4i 3.12 .
36 N 4i 38 N 4i 4.84 .
37 N 4i 38 N 4i 6.34 .
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) = (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-1245751
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