Material:

FeNi3

ID:

MMD-1037

Explore database:

Compounds with the same formula: FeNi3 (5 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

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

FeNi3

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.6304

b (Å)

5.6304

c (Å)

5.6304

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

178.496

Density (g/cm3)

8.630

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

26.3 meV/atom

Formation energy above hull

114.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeNi3

5 entries found

Compounds with the same elements: Fe-Ni

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.83 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

1.16 T (= 923.1 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

0.01

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4a 0.000000 0.000000 0.000000 2.83 . .
2 Fe 4a 0.000000 0.500000 0.500000 2.83 . .
3 Fe 4a 0.500000 0.000000 0.500000 2.83 . .
4 Fe 4a 0.500000 0.500000 0.000000 2.83 . .
5 Ni 8c 0.250000 0.250000 0.250000 0.70 . .
6 Ni 8c 0.750000 0.250000 0.250000 0.70 . .
7 Ni 8c 0.250000 0.250000 0.750000 0.70 . .
8 Ni 8c 0.750000 0.250000 0.750000 0.70 . .
9 Ni 8c 0.750000 0.750000 0.750000 0.70 . .
10 Ni 8c 0.250000 0.750000 0.750000 0.70 . .
11 Ni 8c 0.750000 0.750000 0.250000 0.70 . .
12 Ni 8c 0.250000 0.750000 0.250000 0.70 . .
13 Ni 4b 0.000000 0.000000 0.500000 0.35 . .
14 Ni 4b 0.000000 0.500000 0.000000 0.35 . .
15 Ni 4b 0.500000 0.000000 0.000000 0.35 . .
16 Ni 4b 0.500000 0.500000 0.500000 0.35 . .
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 4a 2 Fe 4a 3.98 .
1 Fe 4a 3 Fe 4a 3.98 .
1 Fe 4a 4 Fe 4a 3.98 .
1 Fe 4a 5 Ni 8c 2.44 .
1 Fe 4a 6 Ni 8c 2.44 .
1 Fe 4a 7 Ni 8c 2.44 .
1 Fe 4a 8 Ni 8c 2.44 .
1 Fe 4a 9 Ni 8c 2.44 .
1 Fe 4a 10 Ni 8c 2.44 .
1 Fe 4a 11 Ni 8c 2.44 .
1 Fe 4a 12 Ni 8c 2.44 .
1 Fe 4a 13 Ni 4b 2.82 .
1 Fe 4a 14 Ni 4b 2.82 .
1 Fe 4a 15 Ni 4b 2.82 .
1 Fe 4a 16 Ni 4b 4.88 .
2 Fe 4a 3 Fe 4a 3.98 .
2 Fe 4a 4 Fe 4a 3.98 .
2 Fe 4a 5 Ni 8c 2.44 .
2 Fe 4a 6 Ni 8c 2.44 .
2 Fe 4a 7 Ni 8c 2.44 .
2 Fe 4a 8 Ni 8c 2.44 .
2 Fe 4a 9 Ni 8c 2.44 .
2 Fe 4a 10 Ni 8c 2.44 .
2 Fe 4a 11 Ni 8c 2.44 .
2 Fe 4a 12 Ni 8c 2.44 .
2 Fe 4a 13 Ni 4b 2.82 .
2 Fe 4a 14 Ni 4b 2.82 .
2 Fe 4a 15 Ni 4b 4.88 .
2 Fe 4a 16 Ni 4b 2.82 .
3 Fe 4a 4 Fe 4a 3.98 .
3 Fe 4a 5 Ni 8c 2.44 .
3 Fe 4a 6 Ni 8c 2.44 .
3 Fe 4a 7 Ni 8c 2.44 .
3 Fe 4a 8 Ni 8c 2.44 .
3 Fe 4a 9 Ni 8c 2.44 .
3 Fe 4a 10 Ni 8c 2.44 .
3 Fe 4a 11 Ni 8c 2.44 .
3 Fe 4a 12 Ni 8c 2.44 .
3 Fe 4a 13 Ni 4b 2.82 .
3 Fe 4a 14 Ni 4b 4.88 .
3 Fe 4a 15 Ni 4b 2.82 .
3 Fe 4a 16 Ni 4b 2.82 .
4 Fe 4a 5 Ni 8c 2.44 .
4 Fe 4a 6 Ni 8c 2.44 .
4 Fe 4a 7 Ni 8c 2.44 .
4 Fe 4a 8 Ni 8c 2.44 .
4 Fe 4a 9 Ni 8c 2.44 .
4 Fe 4a 10 Ni 8c 2.44 .
4 Fe 4a 11 Ni 8c 2.44 .
4 Fe 4a 12 Ni 8c 2.44 .
4 Fe 4a 13 Ni 4b 4.88 .
4 Fe 4a 14 Ni 4b 2.82 .
4 Fe 4a 15 Ni 4b 2.82 .
4 Fe 4a 16 Ni 4b 2.82 .
5 Ni 8c 6 Ni 8c 2.82 .
5 Ni 8c 7 Ni 8c 2.82 .
5 Ni 8c 8 Ni 8c 3.98 .
5 Ni 8c 9 Ni 8c 4.88 .
5 Ni 8c 10 Ni 8c 3.98 .
5 Ni 8c 11 Ni 8c 3.98 .
5 Ni 8c 12 Ni 8c 2.82 .
5 Ni 8c 13 Ni 4b 2.44 .
5 Ni 8c 14 Ni 4b 2.44 .
5 Ni 8c 15 Ni 4b 2.44 .
5 Ni 8c 16 Ni 4b 2.44 .
6 Ni 8c 7 Ni 8c 3.98 .
6 Ni 8c 8 Ni 8c 2.82 .
6 Ni 8c 9 Ni 8c 3.98 .
6 Ni 8c 10 Ni 8c 4.88 .
6 Ni 8c 11 Ni 8c 2.82 .
6 Ni 8c 12 Ni 8c 3.98 .
6 Ni 8c 13 Ni 4b 2.44 .
6 Ni 8c 14 Ni 4b 2.44 .
6 Ni 8c 15 Ni 4b 2.44 .
6 Ni 8c 16 Ni 4b 2.44 .
7 Ni 8c 8 Ni 8c 2.82 .
7 Ni 8c 9 Ni 8c 3.98 .
7 Ni 8c 10 Ni 8c 2.82 .
7 Ni 8c 11 Ni 8c 4.88 .
7 Ni 8c 12 Ni 8c 3.98 .
7 Ni 8c 13 Ni 4b 2.44 .
7 Ni 8c 14 Ni 4b 2.44 .
7 Ni 8c 15 Ni 4b 2.44 .
7 Ni 8c 16 Ni 4b 2.44 .
8 Ni 8c 9 Ni 8c 2.82 .
8 Ni 8c 10 Ni 8c 3.98 .
8 Ni 8c 11 Ni 8c 3.98 .
8 Ni 8c 12 Ni 8c 4.88 .
8 Ni 8c 13 Ni 4b 2.44 .
8 Ni 8c 14 Ni 4b 2.44 .
8 Ni 8c 15 Ni 4b 2.44 .
8 Ni 8c 16 Ni 4b 2.44 .
9 Ni 8c 10 Ni 8c 2.82 .
9 Ni 8c 11 Ni 8c 2.82 .
9 Ni 8c 12 Ni 8c 3.98 .
9 Ni 8c 13 Ni 4b 2.44 .
9 Ni 8c 14 Ni 4b 2.44 .
9 Ni 8c 15 Ni 4b 2.44 .
9 Ni 8c 16 Ni 4b 2.44 .
10 Ni 8c 11 Ni 8c 3.98 .
10 Ni 8c 12 Ni 8c 2.82 .
10 Ni 8c 13 Ni 4b 2.44 .
10 Ni 8c 14 Ni 4b 2.44 .
10 Ni 8c 15 Ni 4b 2.44 .
10 Ni 8c 16 Ni 4b 2.44 .
11 Ni 8c 12 Ni 8c 2.82 .
11 Ni 8c 13 Ni 4b 2.44 .
11 Ni 8c 14 Ni 4b 2.44 .
11 Ni 8c 15 Ni 4b 2.44 .
11 Ni 8c 16 Ni 4b 2.44 .
12 Ni 8c 13 Ni 4b 2.44 .
12 Ni 8c 14 Ni 4b 2.44 .
12 Ni 8c 15 Ni 4b 2.44 .
12 Ni 8c 16 Ni 4b 2.44 .
13 Ni 4b 14 Ni 4b 3.98 .
13 Ni 4b 15 Ni 4b 3.98 .
13 Ni 4b 16 Ni 4b 3.98 .
14 Ni 4b 15 Ni 4b 3.98 .
14 Ni 4b 16 Ni 4b 3.98 .
15 Ni 4b 16 Ni 4b 3.98 .
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) = (12, 12, 12) 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-1007854
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