Material:

Ga2FeSe4

ID:

MMD-2075

Explore database:

Compounds with the same formula: Ga2FeSe4 (1 entry found)
Compounds with the same elements: Ga-Fe-Se (1 entry 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

tetragonal

Space group number

111

Hermann-Mauguin

P-42m

Hall

P -4 2

Point group

-42m

Structure data:

Normalized formula

Ga2FeSe4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.5165

b (Å)

5.5165

c (Å)

5.7449

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

174.829

Density (g/cm3)

4.855

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-445.5 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: Ga2FeSe4

1 entry found

Compounds with the same elements: Ga-Fe-Se

1 entry found

Binary compounds in Ga-Fe system

11 entries found

Binary compounds in Ga-Se system

No entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.00 μB/cell

Averaged magnetic moment

0.57 μB/atom

Magnetic polarization, Js = μ0Ms

0.27 T (= 214.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-10.89 MJ/m3 (= -11.88 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

13.91

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 2f 0.000000 0.500000 0.500000 0.01 . .
2 Ga 2f 0.500000 0.000000 0.500000 0.01 . .
3 Fe 1a 0.000000 0.000000 0.000000 3.15 . .
4 Se 4n 0.258785 0.258785 0.237433 0.07 . .
5 Se 4n 0.258785 0.741215 0.762567 0.07 . .
6 Se 4n 0.741215 0.741215 0.237433 0.07 . .
7 Se 4n 0.741215 0.258785 0.762567 0.07 . .
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 2f 2 Ga 2f 3.90 .
1 Ga 2f 3 Fe 1a 3.98 .
1 Ga 2f 4 Se 4n 2.47 .
1 Ga 2f 5 Se 4n 2.47 .
1 Ga 2f 6 Se 4n 2.47 .
1 Ga 2f 7 Se 4n 2.47 .
2 Ga 2f 3 Fe 1a 3.98 .
2 Ga 2f 4 Se 4n 2.47 .
2 Ga 2f 5 Se 4n 2.47 .
2 Ga 2f 6 Se 4n 2.47 .
2 Ga 2f 7 Se 4n 2.47 .
3 Fe 1a 4 Se 4n 2.44 .
3 Fe 1a 5 Se 4n 2.44 .
3 Fe 1a 6 Se 4n 2.44 .
3 Fe 1a 7 Se 4n 2.44 .
4 Se 4n 5 Se 4n 3.81 .
4 Se 4n 6 Se 4n 3.76 .
4 Se 4n 7 Se 4n 3.81 .
5 Se 4n 6 Se 4n 3.81 .
5 Se 4n 7 Se 4n 3.76 .
6 Se 4n 7 Se 4n 3.81 .
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) = (12, 12, 10) 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-1078053
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