Material:

Fe2Ni

ID:

MMD-1057

Explore database:

Compounds with the same formula: Fe2Ni (2 entries found)
Compounds with the same elements: Fe-Ni (17 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

cubic

Space group number

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

Structure data:

Normalized formula

Fe2Ni

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.5283

b (Å)

6.5283

c (Å)

6.5283

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

278.226

Density (g/cm3)

8.135

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

176.2 meV/atom

Formation energy above hull

222.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2Ni

2 entries found

Compounds with the same elements: Fe-Ni

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

38.48 μB/cell

Averaged magnetic moment

1.60 μB/atom

Magnetic polarization, Js = μ0Ms

1.61 T (= 1281.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.02

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 16d 0.375000 0.875000 0.125000 2.05 . .
2 Fe 16d 0.375000 0.125000 0.875000 2.05 . .
3 Fe 16d 0.125000 0.875000 0.375000 2.05 . .
4 Fe 16d 0.125000 0.125000 0.625000 2.05 . .
5 Fe 16d 0.375000 0.375000 0.625000 2.05 . .
6 Fe 16d 0.375000 0.625000 0.375000 2.05 . .
7 Fe 16d 0.125000 0.375000 0.875000 2.05 . .
8 Fe 16d 0.125000 0.625000 0.125000 2.05 . .
9 Fe 16d 0.875000 0.875000 0.625000 2.05 . .
10 Fe 16d 0.875000 0.125000 0.375000 2.05 . .
11 Fe 16d 0.625000 0.875000 0.875000 2.05 . .
12 Fe 16d 0.625000 0.125000 0.125000 2.05 . .
13 Fe 16d 0.875000 0.375000 0.125000 2.05 . .
14 Fe 16d 0.875000 0.625000 0.875000 2.05 . .
15 Fe 16d 0.625000 0.375000 0.375000 2.05 . .
16 Fe 16d 0.625000 0.625000 0.625000 2.05 . .
17 Ni 8a 0.250000 0.750000 0.750000 0.74 . .
18 Ni 8a 0.000000 0.000000 0.000000 0.74 . .
19 Ni 8a 0.250000 0.250000 0.250000 0.74 . .
20 Ni 8a 0.000000 0.500000 0.500000 0.74 . .
21 Ni 8a 0.750000 0.750000 0.250000 0.74 . .
22 Ni 8a 0.500000 0.000000 0.500000 0.74 . .
23 Ni 8a 0.750000 0.250000 0.750000 0.74 . .
24 Ni 8a 0.500000 0.500000 0.000000 0.74 . .
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 16d 2 Fe 16d 2.31 .
1 Fe 16d 3 Fe 16d 2.31 .
1 Fe 16d 4 Fe 16d 4.00 .
1 Fe 16d 5 Fe 16d 4.62 .
1 Fe 16d 6 Fe 16d 2.31 .
1 Fe 16d 7 Fe 16d 4.00 .
1 Fe 16d 8 Fe 16d 2.31 .
1 Fe 16d 9 Fe 16d 4.62 .
1 Fe 16d 10 Fe 16d 4.00 .
1 Fe 16d 11 Fe 16d 2.31 .
1 Fe 16d 12 Fe 16d 2.31 .
1 Fe 16d 13 Fe 16d 4.62 .
1 Fe 16d 14 Fe 16d 4.00 .
1 Fe 16d 15 Fe 16d 4.00 .
1 Fe 16d 16 Fe 16d 4.00 .
1 Fe 16d 17 Ni 8a 2.71 .
1 Fe 16d 18 Ni 8a 2.71 .
1 Fe 16d 19 Ni 8a 2.71 .
1 Fe 16d 20 Ni 8a 4.24 .
1 Fe 16d 21 Ni 8a 2.71 .
1 Fe 16d 22 Ni 8a 2.71 .
1 Fe 16d 23 Ni 8a 4.24 .
1 Fe 16d 24 Ni 8a 2.71 .
2 Fe 16d 3 Fe 16d 4.00 .
2 Fe 16d 4 Fe 16d 2.31 .
2 Fe 16d 5 Fe 16d 2.31 .
2 Fe 16d 6 Fe 16d 4.62 .
2 Fe 16d 7 Fe 16d 2.31 .
2 Fe 16d 8 Fe 16d 4.00 .
2 Fe 16d 9 Fe 16d 4.00 .
2 Fe 16d 10 Fe 16d 4.62 .
2 Fe 16d 11 Fe 16d 2.31 .
2 Fe 16d 12 Fe 16d 2.31 .
2 Fe 16d 13 Fe 16d 4.00 .
2 Fe 16d 14 Fe 16d 4.62 .
2 Fe 16d 15 Fe 16d 4.00 .
2 Fe 16d 16 Fe 16d 4.00 .
2 Fe 16d 17 Ni 8a 2.71 .
2 Fe 16d 18 Ni 8a 2.71 .
2 Fe 16d 19 Ni 8a 2.71 .
2 Fe 16d 20 Ni 8a 4.24 .
2 Fe 16d 21 Ni 8a 4.24 .
2 Fe 16d 22 Ni 8a 2.71 .
2 Fe 16d 23 Ni 8a 2.71 .
2 Fe 16d 24 Ni 8a 2.71 .
3 Fe 16d 4 Fe 16d 2.31 .
3 Fe 16d 5 Fe 16d 4.00 .
3 Fe 16d 6 Fe 16d 2.31 .
3 Fe 16d 7 Fe 16d 4.62 .
3 Fe 16d 8 Fe 16d 2.31 .
3 Fe 16d 9 Fe 16d 2.31 .
3 Fe 16d 10 Fe 16d 2.31 .
3 Fe 16d 11 Fe 16d 4.62 .
3 Fe 16d 12 Fe 16d 4.00 .
3 Fe 16d 13 Fe 16d 4.00 .
3 Fe 16d 14 Fe 16d 4.00 .
3 Fe 16d 15 Fe 16d 4.62 .
3 Fe 16d 16 Fe 16d 4.00 .
3 Fe 16d 17 Ni 8a 2.71 .
3 Fe 16d 18 Ni 8a 2.71 .
3 Fe 16d 19 Ni 8a 2.71 .
3 Fe 16d 20 Ni 8a 2.71 .
3 Fe 16d 21 Ni 8a 2.71 .
3 Fe 16d 22 Ni 8a 2.71 .
3 Fe 16d 23 Ni 8a 4.24 .
3 Fe 16d 24 Ni 8a 4.24 .
4 Fe 16d 5 Fe 16d 2.31 .
4 Fe 16d 6 Fe 16d 4.00 .
4 Fe 16d 7 Fe 16d 2.31 .
4 Fe 16d 8 Fe 16d 4.62 .
4 Fe 16d 9 Fe 16d 2.31 .
4 Fe 16d 10 Fe 16d 2.31 .
4 Fe 16d 11 Fe 16d 4.00 .
4 Fe 16d 12 Fe 16d 4.62 .
4 Fe 16d 13 Fe 16d 4.00 .
4 Fe 16d 14 Fe 16d 4.00 .
4 Fe 16d 15 Fe 16d 4.00 .
4 Fe 16d 16 Fe 16d 4.62 .
4 Fe 16d 17 Ni 8a 2.71 .
4 Fe 16d 18 Ni 8a 2.71 .
4 Fe 16d 19 Ni 8a 2.71 .
4 Fe 16d 20 Ni 8a 2.71 .
4 Fe 16d 21 Ni 8a 4.24 .
4 Fe 16d 22 Ni 8a 2.71 .
4 Fe 16d 23 Ni 8a 2.71 .
4 Fe 16d 24 Ni 8a 4.24 .
5 Fe 16d 6 Fe 16d 2.31 .
5 Fe 16d 7 Fe 16d 2.31 .
5 Fe 16d 8 Fe 16d 4.00 .
5 Fe 16d 9 Fe 16d 4.62 .
5 Fe 16d 10 Fe 16d 4.00 .
5 Fe 16d 11 Fe 16d 4.00 .
5 Fe 16d 12 Fe 16d 4.00 .
5 Fe 16d 13 Fe 16d 4.62 .
5 Fe 16d 14 Fe 16d 4.00 .
5 Fe 16d 15 Fe 16d 2.31 .
5 Fe 16d 16 Fe 16d 2.31 .
5 Fe 16d 17 Ni 8a 2.71 .
5 Fe 16d 18 Ni 8a 4.24 .
5 Fe 16d 19 Ni 8a 2.71 .
5 Fe 16d 20 Ni 8a 2.71 .
5 Fe 16d 21 Ni 8a 4.24 .
5 Fe 16d 22 Ni 8a 2.71 .
5 Fe 16d 23 Ni 8a 2.71 .
5 Fe 16d 24 Ni 8a 2.71 .
6 Fe 16d 7 Fe 16d 4.00 .
6 Fe 16d 8 Fe 16d 2.31 .
6 Fe 16d 9 Fe 16d 4.00 .
6 Fe 16d 10 Fe 16d 4.62 .
6 Fe 16d 11 Fe 16d 4.00 .
6 Fe 16d 12 Fe 16d 4.00 .
6 Fe 16d 13 Fe 16d 4.00 .
6 Fe 16d 14 Fe 16d 4.62 .
6 Fe 16d 15 Fe 16d 2.31 .
6 Fe 16d 16 Fe 16d 2.31 .
6 Fe 16d 17 Ni 8a 2.71 .
6 Fe 16d 18 Ni 8a 4.24 .
6 Fe 16d 19 Ni 8a 2.71 .
6 Fe 16d 20 Ni 8a 2.71 .
6 Fe 16d 21 Ni 8a 2.71 .
6 Fe 16d 22 Ni 8a 2.71 .
6 Fe 16d 23 Ni 8a 4.24 .
6 Fe 16d 24 Ni 8a 2.71 .
7 Fe 16d 8 Fe 16d 2.31 .
7 Fe 16d 9 Fe 16d 4.00 .
7 Fe 16d 10 Fe 16d 4.00 .
7 Fe 16d 11 Fe 16d 4.62 .
7 Fe 16d 12 Fe 16d 4.00 .
7 Fe 16d 13 Fe 16d 2.31 .
7 Fe 16d 14 Fe 16d 2.31 .
7 Fe 16d 15 Fe 16d 4.62 .
7 Fe 16d 16 Fe 16d 4.00 .
7 Fe 16d 17 Ni 8a 2.71 .
7 Fe 16d 18 Ni 8a 2.71 .
7 Fe 16d 19 Ni 8a 2.71 .
7 Fe 16d 20 Ni 8a 2.71 .
7 Fe 16d 21 Ni 8a 4.24 .
7 Fe 16d 22 Ni 8a 4.24 .
7 Fe 16d 23 Ni 8a 2.71 .
7 Fe 16d 24 Ni 8a 2.71 .
8 Fe 16d 9 Fe 16d 4.00 .
8 Fe 16d 10 Fe 16d 4.00 .
8 Fe 16d 11 Fe 16d 4.00 .
8 Fe 16d 12 Fe 16d 4.62 .
8 Fe 16d 13 Fe 16d 2.31 .
8 Fe 16d 14 Fe 16d 2.31 .
8 Fe 16d 15 Fe 16d 4.00 .
8 Fe 16d 16 Fe 16d 4.62 .
8 Fe 16d 17 Ni 8a 2.71 .
8 Fe 16d 18 Ni 8a 2.71 .
8 Fe 16d 19 Ni 8a 2.71 .
8 Fe 16d 20 Ni 8a 2.71 .
8 Fe 16d 21 Ni 8a 2.71 .
8 Fe 16d 22 Ni 8a 4.24 .
8 Fe 16d 23 Ni 8a 4.24 .
8 Fe 16d 24 Ni 8a 2.71 .
9 Fe 16d 10 Fe 16d 2.31 .
9 Fe 16d 11 Fe 16d 2.31 .
9 Fe 16d 12 Fe 16d 4.00 .
9 Fe 16d 13 Fe 16d 4.62 .
9 Fe 16d 14 Fe 16d 2.31 .
9 Fe 16d 15 Fe 16d 4.00 .
9 Fe 16d 16 Fe 16d 2.31 .
9 Fe 16d 17 Ni 8a 2.71 .
9 Fe 16d 18 Ni 8a 2.71 .
9 Fe 16d 19 Ni 8a 4.24 .
9 Fe 16d 20 Ni 8a 2.71 .
9 Fe 16d 21 Ni 8a 2.71 .
9 Fe 16d 22 Ni 8a 2.71 .
9 Fe 16d 23 Ni 8a 2.71 .
9 Fe 16d 24 Ni 8a 4.24 .
10 Fe 16d 11 Fe 16d 4.00 .
10 Fe 16d 12 Fe 16d 2.31 .
10 Fe 16d 13 Fe 16d 2.31 .
10 Fe 16d 14 Fe 16d 4.62 .
10 Fe 16d 15 Fe 16d 2.31 .
10 Fe 16d 16 Fe 16d 4.00 .
10 Fe 16d 17 Ni 8a 4.24 .
10 Fe 16d 18 Ni 8a 2.71 .
10 Fe 16d 19 Ni 8a 2.71 .
10 Fe 16d 20 Ni 8a 2.71 .
10 Fe 16d 21 Ni 8a 2.71 .
10 Fe 16d 22 Ni 8a 2.71 .
10 Fe 16d 23 Ni 8a 2.71 .
10 Fe 16d 24 Ni 8a 4.24 .
11 Fe 16d 12 Fe 16d 2.31 .
11 Fe 16d 13 Fe 16d 4.00 .
11 Fe 16d 14 Fe 16d 2.31 .
11 Fe 16d 15 Fe 16d 4.62 .
11 Fe 16d 16 Fe 16d 2.31 .
11 Fe 16d 17 Ni 8a 2.71 .
11 Fe 16d 18 Ni 8a 2.71 .
11 Fe 16d 19 Ni 8a 4.24 .
11 Fe 16d 20 Ni 8a 4.24 .
11 Fe 16d 21 Ni 8a 2.71 .
11 Fe 16d 22 Ni 8a 2.71 .
11 Fe 16d 23 Ni 8a 2.71 .
11 Fe 16d 24 Ni 8a 2.71 .
12 Fe 16d 13 Fe 16d 2.31 .
12 Fe 16d 14 Fe 16d 4.00 .
12 Fe 16d 15 Fe 16d 2.31 .
12 Fe 16d 16 Fe 16d 4.62 .
12 Fe 16d 17 Ni 8a 4.24 .
12 Fe 16d 18 Ni 8a 2.71 .
12 Fe 16d 19 Ni 8a 2.71 .
12 Fe 16d 20 Ni 8a 4.24 .
12 Fe 16d 21 Ni 8a 2.71 .
12 Fe 16d 22 Ni 8a 2.71 .
12 Fe 16d 23 Ni 8a 2.71 .
12 Fe 16d 24 Ni 8a 2.71 .
13 Fe 16d 14 Fe 16d 2.31 .
13 Fe 16d 15 Fe 16d 2.31 .
13 Fe 16d 16 Fe 16d 4.00 .
13 Fe 16d 17 Ni 8a 4.24 .
13 Fe 16d 18 Ni 8a 2.71 .
13 Fe 16d 19 Ni 8a 2.71 .
13 Fe 16d 20 Ni 8a 2.71 .
13 Fe 16d 21 Ni 8a 2.71 .
13 Fe 16d 22 Ni 8a 4.24 .
13 Fe 16d 23 Ni 8a 2.71 .
13 Fe 16d 24 Ni 8a 2.71 .
14 Fe 16d 15 Fe 16d 4.00 .
14 Fe 16d 16 Fe 16d 2.31 .
14 Fe 16d 17 Ni 8a 2.71 .
14 Fe 16d 18 Ni 8a 2.71 .
14 Fe 16d 19 Ni 8a 4.24 .
14 Fe 16d 20 Ni 8a 2.71 .
14 Fe 16d 21 Ni 8a 2.71 .
14 Fe 16d 22 Ni 8a 4.24 .
14 Fe 16d 23 Ni 8a 2.71 .
14 Fe 16d 24 Ni 8a 2.71 .
15 Fe 16d 16 Fe 16d 2.31 .
15 Fe 16d 17 Ni 8a 4.24 .
15 Fe 16d 18 Ni 8a 4.24 .
15 Fe 16d 19 Ni 8a 2.71 .
15 Fe 16d 20 Ni 8a 2.71 .
15 Fe 16d 21 Ni 8a 2.71 .
15 Fe 16d 22 Ni 8a 2.71 .
15 Fe 16d 23 Ni 8a 2.71 .
15 Fe 16d 24 Ni 8a 2.71 .
16 Fe 16d 17 Ni 8a 2.71 .
16 Fe 16d 18 Ni 8a 4.24 .
16 Fe 16d 19 Ni 8a 4.24 .
16 Fe 16d 20 Ni 8a 2.71 .
16 Fe 16d 21 Ni 8a 2.71 .
16 Fe 16d 22 Ni 8a 2.71 .
16 Fe 16d 23 Ni 8a 2.71 .
16 Fe 16d 24 Ni 8a 2.71 .
17 Ni 8a 18 Ni 8a 2.83 .
17 Ni 8a 19 Ni 8a 4.62 .
17 Ni 8a 20 Ni 8a 2.83 .
17 Ni 8a 21 Ni 8a 4.62 .
17 Ni 8a 22 Ni 8a 2.83 .
17 Ni 8a 23 Ni 8a 4.62 .
17 Ni 8a 24 Ni 8a 2.83 .
18 Ni 8a 19 Ni 8a 2.83 .
18 Ni 8a 20 Ni 8a 4.62 .
18 Ni 8a 21 Ni 8a 2.83 .
18 Ni 8a 22 Ni 8a 4.62 .
18 Ni 8a 23 Ni 8a 2.83 .
18 Ni 8a 24 Ni 8a 4.62 .
19 Ni 8a 20 Ni 8a 2.83 .
19 Ni 8a 21 Ni 8a 4.62 .
19 Ni 8a 22 Ni 8a 2.83 .
19 Ni 8a 23 Ni 8a 4.62 .
19 Ni 8a 24 Ni 8a 2.83 .
20 Ni 8a 21 Ni 8a 2.83 .
20 Ni 8a 22 Ni 8a 4.62 .
20 Ni 8a 23 Ni 8a 2.83 .
20 Ni 8a 24 Ni 8a 4.62 .
21 Ni 8a 22 Ni 8a 2.83 .
21 Ni 8a 23 Ni 8a 4.62 .
21 Ni 8a 24 Ni 8a 2.83 .
22 Ni 8a 23 Ni 8a 2.83 .
22 Ni 8a 24 Ni 8a 4.62 .
23 Ni 8a 24 Ni 8a 2.83 .
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) = (10, 10, 10) 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-1077745
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