Material:

V2GaFe

ID:

MMD-2207

Explore database:

Compounds with the same formula: V2GaFe (1 entry found)
Compounds with the same elements: V-Ga-Fe (3 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

35

Hermann-Mauguin

Cmm2

Hall

C 2 -2

Point group

mm2

Structure data:

Normalized formula

V2GaFe

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

4

Structure search

MP

Lattice parameters:

a (Å)

3.1459

b (Å)

4.1515

c (Å)

8.0560

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

105.212

Density (g/cm3)

7.180

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-82.7 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: V2GaFe

1 entry found

Compounds with the same elements: V-Ga-Fe

3 entries found

Binary compounds in V-Ga system

No entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in Ga-Fe system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.32 μB/cell

Averaged magnetic moment

0.41 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 V 2a 0.000000 0.000000 0.494718 0.02 . .
2 V 2a 0.500000 0.000000 0.241744 -0.19 . .
3 V 2b 0.500000 0.500000 0.494718 0.02 . .
4 V 2b 0.000000 0.500000 0.241744 -0.19 . .
5 Ga 2b 0.500000 0.000000 0.760133 -0.03 . .
6 Ga 2b 0.000000 0.500000 0.760133 -0.03 . .
7 Fe 2a 0.000000 0.000000 0.003405 1.91 . .
8 Fe 2a 0.500000 0.500000 0.003405 1.91 . .
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 V 2a 2 V 2a 2.57 .
1 V 2a 3 V 2b 2.60 .
1 V 2a 4 V 2b 2.91 .
1 V 2a 5 Ga 2b 2.65 .
1 V 2a 6 Ga 2b 2.98 .
1 V 2a 7 Fe 2a 3.96 .
1 V 2a 8 Fe 2a 4.74 .
2 V 2a 3 V 2b 2.91 .
2 V 2a 4 V 2b 2.60 .
2 V 2a 5 Ga 2b 3.88 .
2 V 2a 6 Ga 2b 4.67 .
2 V 2a 7 Fe 2a 2.48 .
2 V 2a 8 Fe 2a 2.83 .
3 V 2b 4 V 2b 2.57 .
3 V 2b 5 Ga 2b 2.98 .
3 V 2b 6 Ga 2b 2.65 .
3 V 2b 7 Fe 2a 4.74 .
3 V 2b 8 Fe 2a 3.96 .
4 V 2b 5 Ga 2b 4.67 .
4 V 2b 6 Ga 2b 3.88 .
4 V 2b 7 Fe 2a 2.83 .
4 V 2b 8 Fe 2a 2.48 .
5 Ga 2b 6 Ga 2b 2.60 .
5 Ga 2b 7 Fe 2a 2.51 .
5 Ga 2b 8 Fe 2a 2.85 .
6 Ga 2b 7 Fe 2a 2.85 .
6 Ga 2b 8 Fe 2a 2.51 .
7 Fe 2a 8 Fe 2a 2.60 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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-1216782
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