Material:

FeNi3

ID:

MMD-1141

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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

FeNi3

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)

2.4987

b (Å)

2.4987

c (Å)

24.5162

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

132.564

Density (g/cm3)

8.715

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-10.6 meV/atom

Formation energy above hull

77.4 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

13.29 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

1.17 T (= 931.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.35 MJ/m3 (= 0.29 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.57

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 2.54 . .
2 Fe 3a 0.000000 0.000000 0.000000 2.54 . .
3 Fe 3a 0.666667 0.333333 0.333333 2.54 . .
4 Ni 6c 0.000000 0.000000 0.250310 0.71 . .
5 Ni 6c 0.666667 0.333333 0.083023 0.71 . .
6 Ni 6c 0.666667 0.333333 0.583643 0.71 . .
7 Ni 6c 0.333333 0.666667 0.416357 0.71 . .
8 Ni 6c 0.333333 0.666667 0.916977 0.71 . .
9 Ni 6c 0.000000 0.000000 0.749690 0.71 . .
10 Ni 3b 0.333333 0.666667 0.166667 0.62 . .
11 Ni 3b 0.000000 0.000000 0.500000 0.62 . .
12 Ni 3b 0.666667 0.333333 0.833334 0.62 . .
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 8.30 .
1 Fe 3a 3 Fe 3a 8.30 .
1 Fe 3a 4 Ni 6c 10.31 .
1 Fe 3a 5 Ni 6c 10.31 .
1 Fe 3a 6 Ni 6c 2.49 .
1 Fe 3a 7 Ni 6c 6.14 .
1 Fe 3a 8 Ni 6c 6.14 .
1 Fe 3a 9 Ni 6c 2.49 .
1 Fe 3a 10 Ni 3b 12.26 .
1 Fe 3a 11 Ni 3b 4.33 .
1 Fe 3a 12 Ni 3b 4.33 .
2 Fe 3a 3 Fe 3a 8.30 .
2 Fe 3a 4 Ni 6c 6.14 .
2 Fe 3a 5 Ni 6c 2.49 .
2 Fe 3a 6 Ni 6c 10.31 .
2 Fe 3a 7 Ni 6c 10.31 .
2 Fe 3a 8 Ni 6c 2.49 .
2 Fe 3a 9 Ni 6c 6.14 .
2 Fe 3a 10 Ni 3b 4.33 .
2 Fe 3a 11 Ni 3b 12.26 .
2 Fe 3a 12 Ni 3b 4.33 .
3 Fe 3a 4 Ni 6c 2.49 .
3 Fe 3a 5 Ni 6c 6.14 .
3 Fe 3a 6 Ni 6c 6.14 .
3 Fe 3a 7 Ni 6c 2.49 .
3 Fe 3a 8 Ni 6c 10.31 .
3 Fe 3a 9 Ni 6c 10.31 .
3 Fe 3a 10 Ni 3b 4.33 .
3 Fe 3a 11 Ni 3b 4.33 .
3 Fe 3a 12 Ni 3b 12.26 .
4 Ni 6c 5 Ni 6c 4.35 .
4 Ni 6c 6 Ni 6c 8.30 .
4 Ni 6c 7 Ni 6c 4.32 .
4 Ni 6c 8 Ni 6c 8.30 .
4 Ni 6c 9 Ni 6c 12.24 .
4 Ni 6c 10 Ni 3b 2.51 .
4 Ni 6c 11 Ni 3b 6.12 .
4 Ni 6c 12 Ni 3b 10.32 .
5 Ni 6c 6 Ni 6c 12.24 .
5 Ni 6c 7 Ni 6c 8.30 .
5 Ni 6c 8 Ni 6c 4.32 .
5 Ni 6c 9 Ni 6c 8.30 .
5 Ni 6c 10 Ni 3b 2.51 .
5 Ni 6c 11 Ni 3b 10.32 .
5 Ni 6c 12 Ni 3b 6.12 .
6 Ni 6c 7 Ni 6c 4.35 .
6 Ni 6c 8 Ni 6c 8.30 .
6 Ni 6c 9 Ni 6c 4.32 .
6 Ni 6c 10 Ni 3b 10.32 .
6 Ni 6c 11 Ni 3b 2.51 .
6 Ni 6c 12 Ni 3b 6.12 .
7 Ni 6c 8 Ni 6c 12.24 .
7 Ni 6c 9 Ni 6c 8.30 .
7 Ni 6c 10 Ni 3b 6.12 .
7 Ni 6c 11 Ni 3b 2.51 .
7 Ni 6c 12 Ni 3b 10.32 .
8 Ni 6c 9 Ni 6c 4.35 .
8 Ni 6c 10 Ni 3b 6.12 .
8 Ni 6c 11 Ni 3b 10.32 .
8 Ni 6c 12 Ni 3b 2.51 .
9 Ni 6c 10 Ni 3b 10.32 .
9 Ni 6c 11 Ni 3b 6.12 .
9 Ni 6c 12 Ni 3b 2.51 .
10 Ni 3b 11 Ni 3b 8.30 .
10 Ni 3b 12 Ni 3b 8.30 .
11 Ni 3b 12 Ni 3b 8.30 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (30, 30, 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-1225078
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: