Material:

Ga2Fe2S5

ID:

MMD-2404

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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Ga2Fe2S5

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.6096

b (Å)

3.6096

c (Å)

29.9490

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

337.941

Density (g/cm3)

4.044

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-436.0 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

14.09 μB/cell

Averaged magnetic moment

0.78 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.09 MJ/m3 (= 2.31 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.43

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 4f 0.333333 0.666667 0.586545 0.01 . .
2 Ga 4f 0.666667 0.333333 0.413455 0.01 . .
3 Ga 4f 0.666667 0.333333 0.086545 0.01 . .
4 Ga 4f 0.333333 0.666667 0.913455 0.01 . .
5 Fe 4e 0.000000 0.000000 0.202620 3.10 . .
6 Fe 4e 0.000000 0.000000 0.797380 3.10 . .
7 Fe 4e 0.000000 0.000000 0.702620 3.10 . .
8 Fe 4e 0.000000 0.000000 0.297380 3.10 . .
9 S 4f 0.333333 0.666667 0.051347 0.01 . .
10 S 4f 0.666667 0.333333 0.948653 0.01 . .
11 S 4f 0.666667 0.333333 0.551347 0.01 . .
12 S 4f 0.333333 0.666667 0.448653 0.01 . .
13 S 4f 0.333333 0.666667 0.661085 0.10 . .
14 S 4f 0.666667 0.333333 0.338915 0.10 . .
15 S 4f 0.666667 0.333333 0.161085 0.10 . .
16 S 4f 0.333333 0.666667 0.838915 0.10 . .
17 S 2c 0.333333 0.666667 0.250000 0.13 . .
18 S 2c 0.666667 0.333333 0.750000 0.13 . .
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 4f 2 Ga 4f 5.59 .
1 Ga 4f 3 Ga 4f 15.12 .
1 Ga 4f 4 Ga 4f 9.79 .
1 Ga 4f 5 Fe 4e 11.69 .
1 Ga 4f 6 Fe 4e 6.65 .
1 Ga 4f 7 Fe 4e 4.05 .
1 Ga 4f 8 Fe 4e 8.91 .
1 Ga 4f 9 S 4f 13.92 .
1 Ga 4f 10 S 4f 11.04 .
1 Ga 4f 11 S 4f 2.34 .
1 Ga 4f 12 S 4f 4.13 .
1 Ga 4f 13 S 4f 2.23 .
1 Ga 4f 14 S 4f 7.70 .
1 Ga 4f 15 S 4f 12.91 .
1 Ga 4f 16 S 4f 7.56 .
1 Ga 4f 17 S 2c 10.08 .
1 Ga 4f 18 S 2c 5.32 .
2 Ga 4f 3 Ga 4f 9.79 .
2 Ga 4f 4 Ga 4f 15.12 .
2 Ga 4f 5 Fe 4e 6.65 .
2 Ga 4f 6 Fe 4e 11.69 .
2 Ga 4f 7 Fe 4e 8.91 .
2 Ga 4f 8 Fe 4e 4.05 .
2 Ga 4f 9 S 4f 11.04 .
2 Ga 4f 10 S 4f 13.92 .
2 Ga 4f 11 S 4f 4.13 .
2 Ga 4f 12 S 4f 2.34 .
2 Ga 4f 13 S 4f 7.70 .
2 Ga 4f 14 S 4f 2.23 .
2 Ga 4f 15 S 4f 7.56 .
2 Ga 4f 16 S 4f 12.91 .
2 Ga 4f 17 S 2c 5.32 .
2 Ga 4f 18 S 2c 10.08 .
3 Ga 4f 4 Ga 4f 5.59 .
3 Ga 4f 5 Fe 4e 4.05 .
3 Ga 4f 6 Fe 4e 8.91 .
3 Ga 4f 7 Fe 4e 11.69 .
3 Ga 4f 8 Fe 4e 6.65 .
3 Ga 4f 9 S 4f 2.34 .
3 Ga 4f 10 S 4f 4.13 .
3 Ga 4f 11 S 4f 13.92 .
3 Ga 4f 12 S 4f 11.04 .
3 Ga 4f 13 S 4f 12.91 .
3 Ga 4f 14 S 4f 7.56 .
3 Ga 4f 15 S 4f 2.23 .
3 Ga 4f 16 S 4f 7.70 .
3 Ga 4f 17 S 2c 5.32 .
3 Ga 4f 18 S 2c 10.08 .
4 Ga 4f 5 Fe 4e 8.91 .
4 Ga 4f 6 Fe 4e 4.05 .
4 Ga 4f 7 Fe 4e 6.65 .
4 Ga 4f 8 Fe 4e 11.69 .
4 Ga 4f 9 S 4f 4.13 .
4 Ga 4f 10 S 4f 2.34 .
4 Ga 4f 11 S 4f 11.04 .
4 Ga 4f 12 S 4f 13.92 .
4 Ga 4f 13 S 4f 7.56 .
4 Ga 4f 14 S 4f 12.91 .
4 Ga 4f 15 S 4f 7.70 .
4 Ga 4f 16 S 4f 2.23 .
4 Ga 4f 17 S 2c 10.08 .
4 Ga 4f 18 S 2c 5.32 .
5 Fe 4e 6 Fe 4e 12.14 .
5 Fe 4e 7 Fe 4e 14.97 .
5 Fe 4e 8 Fe 4e 2.84 .
5 Fe 4e 9 S 4f 4.99 .
5 Fe 4e 10 S 4f 7.89 .
5 Fe 4e 11 S 4f 10.65 .
5 Fe 4e 12 S 4f 7.66 .
5 Fe 4e 13 S 4f 13.89 .
5 Fe 4e 14 S 4f 4.58 .
5 Fe 4e 15 S 4f 2.43 .
5 Fe 4e 16 S 4f 11.09 .
5 Fe 4e 17 S 2c 2.52 .
5 Fe 4e 18 S 2c 13.71 .
6 Fe 4e 7 Fe 4e 2.84 .
6 Fe 4e 8 Fe 4e 14.97 .
6 Fe 4e 9 S 4f 7.89 .
6 Fe 4e 10 S 4f 4.99 .
6 Fe 4e 11 S 4f 7.66 .
6 Fe 4e 12 S 4f 10.65 .
6 Fe 4e 13 S 4f 4.58 .
6 Fe 4e 14 S 4f 13.89 .
6 Fe 4e 15 S 4f 11.09 .
6 Fe 4e 16 S 4f 2.43 .
6 Fe 4e 17 S 2c 13.71 .
6 Fe 4e 18 S 2c 2.52 .
7 Fe 4e 8 Fe 4e 12.14 .
7 Fe 4e 9 S 4f 10.65 .
7 Fe 4e 10 S 4f 7.66 .
7 Fe 4e 11 S 4f 4.99 .
7 Fe 4e 12 S 4f 7.89 .
7 Fe 4e 13 S 4f 2.43 .
7 Fe 4e 14 S 4f 11.09 .
7 Fe 4e 15 S 4f 13.89 .
7 Fe 4e 16 S 4f 4.58 .
7 Fe 4e 17 S 2c 13.71 .
7 Fe 4e 18 S 2c 2.52 .
8 Fe 4e 9 S 4f 7.66 .
8 Fe 4e 10 S 4f 10.65 .
8 Fe 4e 11 S 4f 7.89 .
8 Fe 4e 12 S 4f 4.99 .
8 Fe 4e 13 S 4f 11.09 .
8 Fe 4e 14 S 4f 2.43 .
8 Fe 4e 15 S 4f 4.58 .
8 Fe 4e 16 S 4f 13.89 .
8 Fe 4e 17 S 2c 2.52 .
8 Fe 4e 18 S 2c 13.71 .
9 S 4f 10 S 4f 3.72 .
9 S 4f 11 S 4f 15.12 .
9 S 4f 12 S 4f 11.90 .
9 S 4f 13 S 4f 11.69 .
9 S 4f 14 S 4f 8.86 .
9 S 4f 15 S 4f 3.89 .
9 S 4f 16 S 4f 6.36 .
9 S 4f 17 S 2c 5.95 .
9 S 4f 18 S 2c 9.26 .
10 S 4f 11 S 4f 11.90 .
10 S 4f 12 S 4f 15.12 .
10 S 4f 13 S 4f 8.86 .
10 S 4f 14 S 4f 11.69 .
10 S 4f 15 S 4f 6.36 .
10 S 4f 16 S 4f 3.89 .
10 S 4f 17 S 2c 9.26 .
10 S 4f 18 S 2c 5.95 .
11 S 4f 12 S 4f 3.72 .
11 S 4f 13 S 4f 3.89 .
11 S 4f 14 S 4f 6.36 .
11 S 4f 15 S 4f 11.69 .
11 S 4f 16 S 4f 8.86 .
11 S 4f 17 S 2c 9.26 .
11 S 4f 18 S 2c 5.95 .
12 S 4f 13 S 4f 6.36 .
12 S 4f 14 S 4f 3.89 .
12 S 4f 15 S 4f 8.86 .
12 S 4f 16 S 4f 11.69 .
12 S 4f 17 S 2c 5.95 .
12 S 4f 18 S 2c 9.26 .
13 S 4f 14 S 4f 9.87 .
13 S 4f 15 S 4f 15.12 .
13 S 4f 16 S 4f 5.33 .
13 S 4f 17 S 2c 12.31 .
13 S 4f 18 S 2c 3.38 .
14 S 4f 15 S 4f 5.33 .
14 S 4f 16 S 4f 15.12 .
14 S 4f 17 S 2c 3.38 .
14 S 4f 18 S 2c 12.31 .
15 S 4f 16 S 4f 9.87 .
15 S 4f 17 S 2c 3.38 .
15 S 4f 18 S 2c 12.31 .
16 S 4f 17 S 2c 12.31 .
16 S 4f 18 S 2c 3.38 .
17 S 2c 18 S 2c 15.12 .
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) = (20, 20, 2) 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-616672
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