Material:

GaFe2

ID:

MMD-1129

Explore database:

Compounds with the same formula: GaFe2 (2 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

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

GaFe2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

3.0158

b (Å)

4.2347

c (Å)

11.8988

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

151.961

Density (g/cm3)

7.929

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

2.2 meV/atom

Formation energy above hull

143.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: GaFe2

2 entries found

Compounds with the same elements: Ga-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.08 μB/cell

Averaged magnetic moment

1.51 μB/atom

Magnetic polarization, Js = μ0Ms

1.39 T (= 1106.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.04 MJ/m3 (= 0.99 meV/cell)

Magnetic anisotropy constant, Kb-c

0.43 MJ/m3 (= 0.40 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.61 MJ/m3 (= -0.58 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.83

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 4a 0.000000 0.000000 0.000000 -0.06 . .
2 Ga 4a 0.000000 0.500000 0.500000 -0.06 . .
3 Ga 4a 0.500000 0.000000 0.500000 -0.06 . .
4 Ga 4a 0.500000 0.500000 0.000000 -0.06 . .
5 Fe 8i 0.000000 0.000000 0.330033 2.32 . .
6 Fe 8i 0.500000 0.000000 0.169967 2.32 . .
7 Fe 8i 0.000000 0.500000 0.830033 2.32 . .
8 Fe 8i 0.500000 0.500000 0.669967 2.32 . .
9 Fe 8i 0.500000 0.000000 0.830033 2.32 . .
10 Fe 8i 0.000000 0.000000 0.669967 2.32 . .
11 Fe 8i 0.500000 0.500000 0.330033 2.32 . .
12 Fe 8i 0.000000 0.500000 0.169967 2.32 . .
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 4a 2 Ga 4a 6.31 .
1 Ga 4a 3 Ga 4a 6.14 .
1 Ga 4a 4 Ga 4a 2.60 .
1 Ga 4a 5 Fe 8i 3.93 .
1 Ga 4a 6 Fe 8i 2.52 .
1 Ga 4a 7 Fe 8i 2.93 .
1 Ga 4a 8 Fe 8i 4.71 .
1 Ga 4a 9 Fe 8i 2.52 .
1 Ga 4a 10 Fe 8i 3.93 .
1 Ga 4a 11 Fe 8i 4.71 .
1 Ga 4a 12 Fe 8i 2.93 .
2 Ga 4a 3 Ga 4a 2.60 .
2 Ga 4a 4 Ga 4a 6.14 .
2 Ga 4a 5 Fe 8i 2.93 .
2 Ga 4a 6 Fe 8i 4.71 .
2 Ga 4a 7 Fe 8i 3.93 .
2 Ga 4a 8 Fe 8i 2.52 .
2 Ga 4a 9 Fe 8i 4.71 .
2 Ga 4a 10 Fe 8i 2.93 .
2 Ga 4a 11 Fe 8i 2.52 .
2 Ga 4a 12 Fe 8i 3.93 .
3 Ga 4a 4 Ga 4a 6.31 .
3 Ga 4a 5 Fe 8i 2.52 .
3 Ga 4a 6 Fe 8i 3.93 .
3 Ga 4a 7 Fe 8i 4.71 .
3 Ga 4a 8 Fe 8i 2.93 .
3 Ga 4a 9 Fe 8i 3.93 .
3 Ga 4a 10 Fe 8i 2.52 .
3 Ga 4a 11 Fe 8i 2.93 .
3 Ga 4a 12 Fe 8i 4.71 .
4 Ga 4a 5 Fe 8i 4.71 .
4 Ga 4a 6 Fe 8i 2.93 .
4 Ga 4a 7 Fe 8i 2.52 .
4 Ga 4a 8 Fe 8i 3.93 .
4 Ga 4a 9 Fe 8i 2.93 .
4 Ga 4a 10 Fe 8i 4.71 .
4 Ga 4a 11 Fe 8i 3.93 .
4 Ga 4a 12 Fe 8i 2.52 .
5 Fe 8i 6 Fe 8i 2.43 .
5 Fe 8i 7 Fe 8i 6.31 .
5 Fe 8i 8 Fe 8i 4.81 .
5 Fe 8i 9 Fe 8i 6.14 .
5 Fe 8i 10 Fe 8i 4.04 .
5 Fe 8i 11 Fe 8i 2.60 .
5 Fe 8i 12 Fe 8i 2.85 .
6 Fe 8i 7 Fe 8i 4.81 .
6 Fe 8i 8 Fe 8i 6.31 .
6 Fe 8i 9 Fe 8i 4.04 .
6 Fe 8i 10 Fe 8i 6.14 .
6 Fe 8i 11 Fe 8i 2.85 .
6 Fe 8i 12 Fe 8i 2.60 .
7 Fe 8i 8 Fe 8i 2.43 .
7 Fe 8i 9 Fe 8i 2.60 .
7 Fe 8i 10 Fe 8i 2.85 .
7 Fe 8i 11 Fe 8i 6.14 .
7 Fe 8i 12 Fe 8i 4.04 .
8 Fe 8i 9 Fe 8i 2.85 .
8 Fe 8i 10 Fe 8i 2.60 .
8 Fe 8i 11 Fe 8i 4.04 .
8 Fe 8i 12 Fe 8i 6.14 .
9 Fe 8i 10 Fe 8i 2.43 .
9 Fe 8i 11 Fe 8i 6.31 .
9 Fe 8i 12 Fe 8i 4.81 .
10 Fe 8i 11 Fe 8i 4.81 .
10 Fe 8i 12 Fe 8i 6.31 .
11 Fe 8i 12 Fe 8i 2.43 .
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, 14, 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-1224880
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