Material:

FeNi

ID:

MMD-1137

Explore database:

Compounds with the same formula: FeNi (3 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

FeNi

The number of formula units per unit cell

3

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

2.5159

b (Å)

2.5159

c (Å)

12.3949

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

67.944

Density (g/cm3)

8.398

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

1.7 meV/atom

Formation energy above hull

70.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeNi

3 entries found

Compounds with the same elements: Fe-Ni

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.65 μB/cell

Averaged magnetic moment

1.61 μB/atom

Magnetic polarization, Js = μ0Ms

1.66 T (= 1321.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.77 MJ/m3 (= 0.33 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.59

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 3a 0.333333 0.666667 0.666667 2.56 . .
2 Fe 3a 0.000000 0.000000 0.000000 2.56 . .
3 Fe 3a 0.666667 0.333333 0.333333 2.56 . .
4 Ni 3b 0.333333 0.666667 0.166667 0.74 . .
5 Ni 3b 0.000000 0.000000 0.500000 0.74 . .
6 Ni 3b 0.666667 0.333333 0.833334 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 3a 2 Fe 3a 4.38 .
1 Fe 3a 3 Fe 3a 4.38 .
1 Fe 3a 4 Ni 3b 6.20 .
1 Fe 3a 5 Ni 3b 2.53 .
1 Fe 3a 6 Ni 3b 2.53 .
2 Fe 3a 3 Fe 3a 4.38 .
2 Fe 3a 4 Ni 3b 2.53 .
2 Fe 3a 5 Ni 3b 6.20 .
2 Fe 3a 6 Ni 3b 2.53 .
3 Fe 3a 4 Ni 3b 2.53 .
3 Fe 3a 5 Ni 3b 2.53 .
3 Fe 3a 6 Ni 3b 6.20 .
4 Ni 3b 5 Ni 3b 4.38 .
4 Ni 3b 6 Ni 3b 4.38 .
5 Ni 3b 6 Ni 3b 4.38 .
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, 6) 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-1224976
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