Material:

FeNi

ID:

MMD-1136

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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

FeNi

The number of formula units per unit cell

2

The total number of atoms per unit cell

4

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

2.8740

b (Å)

3.9626

c (Å)

3.9493

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

44.977

Density (g/cm3)

8.457

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

15.3 meV/atom

Formation energy above hull

84.2 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

6.56 μB/cell

Averaged magnetic moment

1.64 μB/atom

Magnetic polarization, Js = μ0Ms

1.70 T (= 1352.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.58 MJ/m3 (= 0.16 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.73 MJ/m3 (= -0.21 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.32 MJ/m3 (= -0.37 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.51

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.000000 2.64 . .
2 Fe 2a 0.500000 0.500000 0.000000 2.64 . .
3 Ni 2c 0.000000 0.500000 0.500000 0.71 . .
4 Ni 2c 0.500000 0.000000 0.500000 0.72 . .
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 2a 2 Fe 2a 2.45 .
1 Fe 2a 3 Ni 2c 2.80 .
1 Fe 2a 4 Ni 2c 2.44 .
2 Fe 2a 3 Ni 2c 2.44 .
2 Fe 2a 4 Ni 2c 2.80 .
3 Ni 2c 4 Ni 2c 2.45 .
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) = (22, 16, 16) 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-1224965
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