Material:

Fe3Ni2

ID:

MMD-1139

Explore database:

Compounds with the same formula: Fe3Ni2 (1 entry 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe3Ni2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

2.5018

b (Å)

2.5018

c (Å)

18.1768

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

113.770

Density (g/cm3)

8.317

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-33.7 meV/atom

Formation energy above hull

21.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Ni2

1 entry found

Compounds with the same elements: Fe-Ni

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.87 μB/cell

Averaged magnetic moment

1.79 μB/atom

Magnetic polarization, Js = μ0Ms

1.83 T (= 1456.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.31 MJ/m3 (= 0.22 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.34

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2g 0.000000 0.000000 0.895604 2.56 . .
2 Fe 2g 0.000000 0.000000 0.104396 2.56 . .
3 Fe 2g 0.000000 0.000000 0.301292 2.65 . .
4 Fe 2g 0.000000 0.000000 0.500000 2.66 . .
5 Fe 1b 0.000000 0.000000 0.698708 2.65 . .
6 Fe 1c 0.500000 0.500000 0.000000 2.49 . .
7 Ni 2h 0.500000 0.500000 0.202886 0.69 . .
8 Ni 2h 0.500000 0.500000 0.400174 0.68 . .
9 Ni 2h 0.500000 0.500000 0.599826 0.68 . .
10 Ni 2h 0.500000 0.500000 0.797114 0.69 . .
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 2g 2 Fe 2g 3.80 .
1 Fe 2g 3 Fe 2g 7.37 .
1 Fe 2g 4 Fe 2g 7.19 .
1 Fe 2g 5 Fe 1b 3.58 .
1 Fe 2g 6 Fe 1c 2.59 .
1 Fe 2g 7 Ni 2h 5.86 .
1 Fe 2g 8 Ni 2h 9.18 .
1 Fe 2g 9 Ni 2h 5.66 .
1 Fe 2g 10 Ni 2h 2.52 .
2 Fe 2g 3 Fe 2g 3.58 .
2 Fe 2g 4 Fe 2g 7.19 .
2 Fe 2g 5 Fe 1b 7.37 .
2 Fe 2g 6 Fe 1c 2.59 .
2 Fe 2g 7 Ni 2h 2.52 .
2 Fe 2g 8 Ni 2h 5.66 .
2 Fe 2g 9 Ni 2h 9.18 .
2 Fe 2g 10 Ni 2h 5.86 .
3 Fe 2g 4 Fe 2g 3.61 .
3 Fe 2g 5 Fe 1b 7.22 .
3 Fe 2g 6 Fe 1c 5.76 .
3 Fe 2g 7 Ni 2h 2.52 .
3 Fe 2g 8 Ni 2h 2.52 .
3 Fe 2g 9 Ni 2h 5.71 .
3 Fe 2g 10 Ni 2h 9.18 .
4 Fe 2g 5 Fe 1b 3.61 .
4 Fe 2g 6 Fe 1c 9.26 .
4 Fe 2g 7 Ni 2h 5.68 .
4 Fe 2g 8 Ni 2h 2.53 .
4 Fe 2g 9 Ni 2h 2.53 .
4 Fe 2g 10 Ni 2h 5.68 .
5 Fe 1b 6 Fe 1c 5.76 .
5 Fe 1b 7 Ni 2h 9.18 .
5 Fe 1b 8 Ni 2h 5.71 .
5 Fe 1b 9 Ni 2h 2.52 .
5 Fe 1b 10 Ni 2h 2.52 .
6 Fe 1c 7 Ni 2h 3.69 .
6 Fe 1c 8 Ni 2h 7.27 .
6 Fe 1c 9 Ni 2h 7.27 .
6 Fe 1c 10 Ni 2h 3.69 .
7 Ni 2h 8 Ni 2h 3.59 .
7 Ni 2h 9 Ni 2h 7.22 .
7 Ni 2h 10 Ni 2h 7.38 .
8 Ni 2h 9 Ni 2h 3.63 .
8 Ni 2h 10 Ni 2h 7.22 .
9 Ni 2h 10 Ni 2h 3.59 .
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) = (26, 26, 4) 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-1225009
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