Material:

GaFe3

ID:

MMD-1131

Explore database:

Compounds with the same formula: GaFe3 (4 entries found)
Compounds with the same elements: Ga-Fe (11 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

GaFe3

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.0727

b (Å)

4.1110

c (Å)

7.8951

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

99.728

Density (g/cm3)

7.901

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

4.2 meV/atom

Formation energy above hull

131.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: GaFe3

4 entries found

Compounds with the same elements: Ga-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.78 μB/cell

Averaged magnetic moment

1.72 μB/atom

Magnetic polarization, Js = μ0Ms

1.61 T (= 1281.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.79 MJ/m3 (= 0.49 meV/cell)

Magnetic anisotropy constant, Kb-c

0.48 MJ/m3 (= 0.30 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.31 MJ/m3 (= -0.19 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.62

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 2a 0.000000 0.000000 0.000000 -0.06 . .
2 Ga 2a 0.500000 0.500000 0.000000 -0.06 . .
3 Fe 4l 0.500000 0.000000 0.745664 2.27 . .
4 Fe 4l 0.000000 0.000000 0.500000 2.53 . .
5 Fe 4l 0.500000 0.000000 0.254336 2.27 . .
6 Fe 4l 0.000000 0.500000 0.745664 2.27 . .
7 Fe 2d 0.500000 0.500000 0.500000 2.53 . .
8 Fe 2d 0.000000 0.500000 0.254336 2.27 . .
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 Ga 2a 2 Ga 2a 2.57 .
1 Ga 2a 3 Fe 4l 2.53 .
1 Ga 2a 4 Fe 4l 3.95 .
1 Ga 2a 5 Fe 4l 2.53 .
1 Ga 2a 6 Fe 4l 2.87 .
1 Ga 2a 7 Fe 2d 4.71 .
1 Ga 2a 8 Fe 2d 2.87 .
2 Ga 2a 3 Fe 4l 2.87 .
2 Ga 2a 4 Fe 4l 4.71 .
2 Ga 2a 5 Fe 4l 2.87 .
2 Ga 2a 6 Fe 4l 2.53 .
2 Ga 2a 7 Fe 2d 3.95 .
2 Ga 2a 8 Fe 2d 2.53 .
3 Fe 4l 4 Fe 4l 2.47 .
3 Fe 4l 5 Fe 4l 3.88 .
3 Fe 4l 6 Fe 4l 2.57 .
3 Fe 4l 7 Fe 2d 2.83 .
3 Fe 4l 8 Fe 2d 4.65 .
4 Fe 4l 5 Fe 4l 2.47 .
4 Fe 4l 6 Fe 4l 2.83 .
4 Fe 4l 7 Fe 2d 2.57 .
4 Fe 4l 8 Fe 2d 2.83 .
5 Fe 4l 6 Fe 4l 4.65 .
5 Fe 4l 7 Fe 2d 2.83 .
5 Fe 4l 8 Fe 2d 2.57 .
6 Fe 4l 7 Fe 2d 2.47 .
6 Fe 4l 8 Fe 2d 3.88 .
7 Fe 2d 8 Fe 2d 2.47 .
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) = (20, 16, 8) 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-1224892
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