Material:

Fe3Ni

ID:

MMD-1128

Explore database:

Compounds with the same formula: Fe3Ni (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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Fe3Ni

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.5034

b (Å)

2.5034

c (Å)

24.8747

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

135.002

Density (g/cm3)

8.348

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

88.6 meV/atom

Formation energy above hull

123.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Ni

5 entries found

Compounds with the same elements: Fe-Ni

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

24.25 μB/cell

Averaged magnetic moment

2.02 μB/atom

Magnetic polarization, Js = μ0Ms

2.09 T (= 1663.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.39 MJ/m3 (= 1.17 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.63

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6c 0.000000 0.000000 0.250132 2.50 . .
2 Fe 6c 0.333333 0.666667 0.166667 2.45 . .
3 Fe 6c 0.666667 0.333333 0.083202 2.50 . .
4 Fe 6c 0.666667 0.333333 0.583465 2.50 . .
5 Fe 6c 0.000000 0.000000 0.500000 2.45 . .
6 Fe 6c 0.333333 0.666667 0.416535 2.50 . .
7 Fe 3b 0.333333 0.666667 0.916798 2.50 . .
8 Fe 3b 0.666667 0.333333 0.833333 2.45 . .
9 Fe 3b 0.000000 0.000000 0.749868 2.50 . .
10 Ni 3a 0.000000 0.000000 0.000000 0.77 . .
11 Ni 3a 0.666667 0.333333 0.333333 0.77 . .
12 Ni 3a 0.333333 0.666667 0.666667 0.77 . .
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 6c 2 Fe 6c 2.53 .
1 Fe 6c 3 Fe 6c 4.40 .
1 Fe 6c 4 Fe 6c 8.42 .
1 Fe 6c 5 Fe 6c 6.22 .
1 Fe 6c 6 Fe 6c 4.38 .
1 Fe 6c 7 Fe 3b 8.42 .
1 Fe 6c 8 Fe 3b 10.47 .
1 Fe 6c 9 Fe 3b 12.43 .
1 Fe 6c 10 Ni 3a 6.22 .
1 Fe 6c 11 Ni 3a 2.52 .
1 Fe 6c 12 Ni 3a 10.46 .
2 Fe 6c 3 Fe 6c 2.53 .
2 Fe 6c 4 Fe 6c 10.47 .
2 Fe 6c 5 Fe 6c 8.42 .
2 Fe 6c 6 Fe 6c 6.22 .
2 Fe 6c 7 Fe 3b 6.22 .
2 Fe 6c 8 Fe 3b 8.42 .
2 Fe 6c 9 Fe 3b 10.47 .
2 Fe 6c 10 Ni 3a 4.39 .
2 Fe 6c 11 Ni 3a 4.39 .
2 Fe 6c 12 Ni 3a 12.44 .
3 Fe 6c 4 Fe 6c 12.43 .
3 Fe 6c 5 Fe 6c 10.47 .
3 Fe 6c 6 Fe 6c 8.42 .
3 Fe 6c 7 Fe 3b 4.38 .
3 Fe 6c 8 Fe 3b 6.22 .
3 Fe 6c 9 Fe 3b 8.42 .
3 Fe 6c 10 Ni 3a 2.52 .
3 Fe 6c 11 Ni 3a 6.22 .
3 Fe 6c 12 Ni 3a 10.46 .
4 Fe 6c 5 Fe 6c 2.53 .
4 Fe 6c 6 Fe 6c 4.40 .
4 Fe 6c 7 Fe 3b 8.42 .
4 Fe 6c 8 Fe 3b 6.22 .
4 Fe 6c 9 Fe 3b 4.38 .
4 Fe 6c 10 Ni 3a 10.46 .
4 Fe 6c 11 Ni 3a 6.22 .
4 Fe 6c 12 Ni 3a 2.52 .
5 Fe 6c 6 Fe 6c 2.53 .
5 Fe 6c 7 Fe 3b 10.47 .
5 Fe 6c 8 Fe 3b 8.42 .
5 Fe 6c 9 Fe 3b 6.22 .
5 Fe 6c 10 Ni 3a 12.44 .
5 Fe 6c 11 Ni 3a 4.39 .
5 Fe 6c 12 Ni 3a 4.39 .
6 Fe 6c 7 Fe 3b 12.43 .
6 Fe 6c 8 Fe 3b 10.47 .
6 Fe 6c 9 Fe 3b 8.42 .
6 Fe 6c 10 Ni 3a 10.46 .
6 Fe 6c 11 Ni 3a 2.52 .
6 Fe 6c 12 Ni 3a 6.22 .
7 Fe 3b 8 Fe 3b 2.53 .
7 Fe 3b 9 Fe 3b 4.40 .
7 Fe 3b 10 Ni 3a 2.52 .
7 Fe 3b 11 Ni 3a 10.46 .
7 Fe 3b 12 Ni 3a 6.22 .
8 Fe 3b 9 Fe 3b 2.53 .
8 Fe 3b 10 Ni 3a 4.39 .
8 Fe 3b 11 Ni 3a 12.44 .
8 Fe 3b 12 Ni 3a 4.39 .
9 Fe 3b 10 Ni 3a 6.22 .
9 Fe 3b 11 Ni 3a 10.46 .
9 Fe 3b 12 Ni 3a 2.52 .
10 Ni 3a 11 Ni 3a 8.42 .
10 Ni 3a 12 Ni 3a 8.42 .
11 Ni 3a 12 Ni 3a 8.42 .
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) = (28, 28, 2) 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-1224827
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