Material:

Ga2Fe2S5

ID:

MMD-2080

Explore database:

Compounds with the same formula: Ga2Fe2S5 (3 entries found)
Compounds with the same elements: Ga-Fe-S (4 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

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Ga2Fe2S5

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.6280

b (Å)

3.6280

c (Å)

15.0835

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

171.939

Density (g/cm3)

3.974

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-415.0 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: Ga2Fe2S5

3 entries found

Compounds with the same elements: Ga-Fe-S

4 entries found

Binary compounds in Ga-Fe system

11 entries found

Binary compounds in Ga-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.34 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.14 MJ/m3 (= 1.23 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.41

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 2d 0.333333 0.666667 0.175068 0.01 . .
2 Ga 2d 0.666667 0.333333 0.824932 0.01 . .
3 Fe 2d 0.333333 0.666667 0.590574 3.19 . .
4 Fe 2d 0.666667 0.333333 0.409426 3.19 . .
5 S 2d 0.333333 0.666667 0.322846 0.11 . .
6 S 2d 0.666667 0.333333 0.677154 0.11 . .
7 S 2d 0.333333 0.666667 0.894836 0.02 . .
8 S 2d 0.666667 0.333333 0.105164 0.02 . .
9 S 1b 0.000000 0.000000 0.500000 0.15 . .
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 2d 2 Ga 2d 5.68 .
1 Ga 2d 3 Fe 2d 6.27 .
1 Ga 2d 4 Fe 2d 4.11 .
1 Ga 2d 5 S 2d 2.23 .
1 Ga 2d 6 S 2d 7.80 .
1 Ga 2d 7 S 2d 4.23 .
1 Ga 2d 8 S 2d 2.35 .
1 Ga 2d 9 S 1b 5.33 .
2 Ga 2d 3 Fe 2d 4.11 .
2 Ga 2d 4 Fe 2d 6.27 .
2 Ga 2d 5 S 2d 7.80 .
2 Ga 2d 6 S 2d 2.23 .
2 Ga 2d 7 S 2d 2.35 .
2 Ga 2d 8 S 2d 4.23 .
2 Ga 2d 9 S 1b 5.33 .
3 Fe 2d 4 Fe 2d 3.44 .
3 Fe 2d 5 S 2d 4.04 .
3 Fe 2d 6 S 2d 2.47 .
3 Fe 2d 7 S 2d 4.59 .
3 Fe 2d 8 S 2d 7.62 .
3 Fe 2d 9 S 1b 2.50 .
4 Fe 2d 5 S 2d 2.47 .
4 Fe 2d 6 S 2d 4.04 .
4 Fe 2d 7 S 2d 7.62 .
4 Fe 2d 8 S 2d 4.59 .
4 Fe 2d 9 S 1b 2.50 .
5 S 2d 6 S 2d 5.74 .
5 S 2d 7 S 2d 6.46 .
5 S 2d 8 S 2d 3.89 .
5 S 2d 9 S 1b 3.40 .
6 S 2d 7 S 2d 3.89 .
6 S 2d 8 S 2d 6.46 .
6 S 2d 9 S 1b 3.40 .
7 S 2d 8 S 2d 3.80 .
7 S 2d 9 S 1b 6.31 .
8 S 2d 9 S 1b 6.31 .
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, 20, 4) 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-1079795
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