Material:

Ga2Fe2S5

ID:

MMD-2403

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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Ga2Fe2S5

The number of formula units per unit cell

3

The total number of atoms per unit cell

27

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.6233

b (Å)

3.6233

c (Å)

45.3276

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

515.364

Density (g/cm3)

3.977

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-411.3 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

22.29 μB/cell

Averaged magnetic moment

0.83 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

0.39 MJ/m3 (= 1.26 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.39

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 6c 0.000000 0.000000 0.275982 0.01 . .
2 Ga 6c 0.000000 0.000000 0.724018 0.01 . .
3 Ga 6c 0.666667 0.333333 0.609315 0.01 . .
4 Ga 6c 0.666667 0.333333 0.057351 0.01 . .
5 Ga 6c 0.333333 0.666667 0.942649 0.01 . .
6 Ga 6c 0.333333 0.666667 0.390685 0.01 . .
7 Fe 6c 0.000000 0.000000 0.135339 3.23 . .
8 Fe 6c 0.000000 0.000000 0.864661 3.23 . .
9 Fe 6c 0.666667 0.333333 0.468672 3.23 . .
10 Fe 6c 0.666667 0.333333 0.197994 3.23 . .
11 Fe 6c 0.333333 0.666667 0.802006 3.23 . .
12 Fe 6c 0.333333 0.666667 0.531328 3.23 . .
13 S 6c 0.000000 0.000000 0.226693 0.12 . .
14 S 6c 0.000000 0.000000 0.773307 0.12 . .
15 S 6c 0.666667 0.333333 0.560026 0.12 . .
16 S 6c 0.666667 0.333333 0.106640 0.12 . .
17 S 6c 0.333333 0.666667 0.893360 0.12 . .
18 S 6c 0.333333 0.666667 0.439974 0.12 . .
19 S 6c 0.000000 0.000000 0.367499 0.01 . .
20 S 6c 0.000000 0.000000 0.632501 0.01 . .
21 S 6c 0.666667 0.333333 0.700832 0.01 . .
22 S 6c 0.666667 0.333333 0.965834 0.01 . .
23 S 6c 0.333333 0.666667 0.034166 0.01 . .
24 S 6c 0.333333 0.666667 0.299168 0.01 . .
25 S 3b 0.000000 0.000000 0.500000 0.15 . .
26 S 3b 0.666667 0.333333 0.833333 0.15 . .
27 S 3b 0.333333 0.666667 0.166667 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 6c 2 Ga 6c 20.31 .
1 Ga 6c 3 Ga 6c 15.25 .
1 Ga 6c 4 Ga 6c 10.13 .
1 Ga 6c 5 Ga 6c 15.25 .
1 Ga 6c 6 Ga 6c 5.60 .
1 Ga 6c 7 Fe 6c 6.38 .
1 Ga 6c 8 Fe 6c 18.64 .
1 Ga 6c 9 Fe 6c 8.98 .
1 Ga 6c 10 Fe 6c 4.11 .
1 Ga 6c 11 Fe 6c 21.59 .
1 Ga 6c 12 Fe 6c 11.76 .
1 Ga 6c 13 S 6c 2.23 .
1 Ga 6c 14 S 6c 22.54 .
1 Ga 6c 15 S 6c 13.04 .
1 Ga 6c 16 S 6c 7.96 .
1 Ga 6c 17 S 6c 17.47 .
1 Ga 6c 18 S 6c 7.72 .
1 Ga 6c 19 S 6c 4.15 .
1 Ga 6c 20 S 6c 16.16 .
1 Ga 6c 21 S 6c 19.37 .
1 Ga 6c 22 S 6c 14.21 .
1 Ga 6c 23 S 6c 11.16 .
1 Ga 6c 24 S 6c 2.34 .
1 Ga 6c 25 S 3b 10.15 .
1 Ga 6c 26 S 3b 20.17 .
1 Ga 6c 27 S 3b 5.38 .
2 Ga 6c 3 Ga 6c 5.60 .
2 Ga 6c 4 Ga 6c 15.25 .
2 Ga 6c 5 Ga 6c 10.13 .
2 Ga 6c 6 Ga 6c 15.25 .
2 Ga 6c 7 Fe 6c 18.64 .
2 Ga 6c 8 Fe 6c 6.38 .
2 Ga 6c 9 Fe 6c 11.76 .
2 Ga 6c 10 Fe 6c 21.59 .
2 Ga 6c 11 Fe 6c 4.11 .
2 Ga 6c 12 Fe 6c 8.98 .
2 Ga 6c 13 S 6c 22.54 .
2 Ga 6c 14 S 6c 2.23 .
2 Ga 6c 15 S 6c 7.72 .
2 Ga 6c 16 S 6c 17.47 .
2 Ga 6c 17 S 6c 7.96 .
2 Ga 6c 18 S 6c 13.04 .
2 Ga 6c 19 S 6c 16.16 .
2 Ga 6c 20 S 6c 4.15 .
2 Ga 6c 21 S 6c 2.34 .
2 Ga 6c 22 S 6c 11.16 .
2 Ga 6c 23 S 6c 14.21 .
2 Ga 6c 24 S 6c 19.37 .
2 Ga 6c 25 S 3b 10.15 .
2 Ga 6c 26 S 3b 5.38 .
2 Ga 6c 27 S 3b 20.17 .
3 Ga 6c 4 Ga 6c 20.31 .
3 Ga 6c 5 Ga 6c 15.25 .
3 Ga 6c 6 Ga 6c 10.13 .
3 Ga 6c 7 Fe 6c 21.59 .
3 Ga 6c 8 Fe 6c 11.76 .
3 Ga 6c 9 Fe 6c 6.38 .
3 Ga 6c 10 Fe 6c 18.64 .
3 Ga 6c 11 Fe 6c 8.98 .
3 Ga 6c 12 Fe 6c 4.11 .
3 Ga 6c 13 S 6c 17.47 .
3 Ga 6c 14 S 6c 7.72 .
3 Ga 6c 15 S 6c 2.23 .
3 Ga 6c 16 S 6c 22.54 .
3 Ga 6c 17 S 6c 13.04 .
3 Ga 6c 18 S 6c 7.96 .
3 Ga 6c 19 S 6c 11.16 .
3 Ga 6c 20 S 6c 2.34 .
3 Ga 6c 21 S 6c 4.15 .
3 Ga 6c 22 S 6c 16.16 .
3 Ga 6c 23 S 6c 19.37 .
3 Ga 6c 24 S 6c 14.21 .
3 Ga 6c 25 S 3b 5.38 .
3 Ga 6c 26 S 3b 10.15 .
3 Ga 6c 27 S 3b 20.17 .
4 Ga 6c 5 Ga 6c 5.60 .
4 Ga 6c 6 Ga 6c 15.25 .
4 Ga 6c 7 Fe 6c 4.11 .
4 Ga 6c 8 Fe 6c 8.98 .
4 Ga 6c 9 Fe 6c 18.64 .
4 Ga 6c 10 Fe 6c 6.38 .
4 Ga 6c 11 Fe 6c 11.76 .
4 Ga 6c 12 Fe 6c 21.59 .
4 Ga 6c 13 S 6c 7.96 .
4 Ga 6c 14 S 6c 13.04 .
4 Ga 6c 15 S 6c 22.54 .
4 Ga 6c 16 S 6c 2.23 .
4 Ga 6c 17 S 6c 7.72 .
4 Ga 6c 18 S 6c 17.47 .
4 Ga 6c 19 S 6c 14.21 .
4 Ga 6c 20 S 6c 19.37 .
4 Ga 6c 21 S 6c 16.16 .
4 Ga 6c 22 S 6c 4.15 .
4 Ga 6c 23 S 6c 2.34 .
4 Ga 6c 24 S 6c 11.16 .
4 Ga 6c 25 S 3b 20.17 .
4 Ga 6c 26 S 3b 10.15 .
4 Ga 6c 27 S 3b 5.38 .
5 Ga 6c 6 Ga 6c 20.31 .
5 Ga 6c 7 Fe 6c 8.98 .
5 Ga 6c 8 Fe 6c 4.11 .
5 Ga 6c 9 Fe 6c 21.59 .
5 Ga 6c 10 Fe 6c 11.76 .
5 Ga 6c 11 Fe 6c 6.38 .
5 Ga 6c 12 Fe 6c 18.64 .
5 Ga 6c 13 S 6c 13.04 .
5 Ga 6c 14 S 6c 7.96 .
5 Ga 6c 15 S 6c 17.47 .
5 Ga 6c 16 S 6c 7.72 .
5 Ga 6c 17 S 6c 2.23 .
5 Ga 6c 18 S 6c 22.54 .
5 Ga 6c 19 S 6c 19.37 .
5 Ga 6c 20 S 6c 14.21 .
5 Ga 6c 21 S 6c 11.16 .
5 Ga 6c 22 S 6c 2.34 .
5 Ga 6c 23 S 6c 4.15 .
5 Ga 6c 24 S 6c 16.16 .
5 Ga 6c 25 S 3b 20.17 .
5 Ga 6c 26 S 3b 5.38 .
5 Ga 6c 27 S 3b 10.15 .
6 Ga 6c 7 Fe 6c 11.76 .
6 Ga 6c 8 Fe 6c 21.59 .
6 Ga 6c 9 Fe 6c 4.11 .
6 Ga 6c 10 Fe 6c 8.98 .
6 Ga 6c 11 Fe 6c 18.64 .
6 Ga 6c 12 Fe 6c 6.38 .
6 Ga 6c 13 S 6c 7.72 .
6 Ga 6c 14 S 6c 17.47 .
6 Ga 6c 15 S 6c 7.96 .
6 Ga 6c 16 S 6c 13.04 .
6 Ga 6c 17 S 6c 22.54 .
6 Ga 6c 18 S 6c 2.23 .
6 Ga 6c 19 S 6c 2.34 .
6 Ga 6c 20 S 6c 11.16 .
6 Ga 6c 21 S 6c 14.21 .
6 Ga 6c 22 S 6c 19.37 .
6 Ga 6c 23 S 6c 16.16 .
6 Ga 6c 24 S 6c 4.15 .
6 Ga 6c 25 S 3b 5.38 .
6 Ga 6c 26 S 3b 20.17 .
6 Ga 6c 27 S 3b 10.15 .
7 Fe 6c 8 Fe 6c 12.27 .
7 Fe 6c 9 Fe 6c 15.25 .
7 Fe 6c 10 Fe 6c 3.53 .
7 Fe 6c 11 Fe 6c 15.25 .
7 Fe 6c 12 Fe 6c 18.07 .
7 Fe 6c 13 S 6c 4.14 .
7 Fe 6c 14 S 6c 16.41 .
7 Fe 6c 15 S 6c 19.36 .
7 Fe 6c 16 S 6c 2.46 .
7 Fe 6c 17 S 6c 11.17 .
7 Fe 6c 18 S 6c 13.97 .
7 Fe 6c 19 S 6c 10.52 .
7 Fe 6c 20 S 6c 22.54 .
7 Fe 6c 21 S 6c 19.81 .
7 Fe 6c 22 S 6c 7.96 .
7 Fe 6c 23 S 6c 5.04 .
7 Fe 6c 24 S 6c 7.72 .
7 Fe 6c 25 S 3b 16.53 .
7 Fe 6c 26 S 3b 13.85 .
7 Fe 6c 27 S 3b 2.53 .
8 Fe 6c 9 Fe 6c 18.07 .
8 Fe 6c 10 Fe 6c 15.25 .
8 Fe 6c 11 Fe 6c 3.53 .
8 Fe 6c 12 Fe 6c 15.25 .
8 Fe 6c 13 S 6c 16.41 .
8 Fe 6c 14 S 6c 4.14 .
8 Fe 6c 15 S 6c 13.97 .
8 Fe 6c 16 S 6c 11.17 .
8 Fe 6c 17 S 6c 2.46 .
8 Fe 6c 18 S 6c 19.36 .
8 Fe 6c 19 S 6c 22.54 .
8 Fe 6c 20 S 6c 10.52 .
8 Fe 6c 21 S 6c 7.72 .
8 Fe 6c 22 S 6c 5.04 .
8 Fe 6c 23 S 6c 7.96 .
8 Fe 6c 24 S 6c 19.81 .
8 Fe 6c 25 S 3b 16.53 .
8 Fe 6c 26 S 3b 2.53 .
8 Fe 6c 27 S 3b 13.85 .
9 Fe 6c 10 Fe 6c 12.27 .
9 Fe 6c 11 Fe 6c 15.25 .
9 Fe 6c 12 Fe 6c 3.53 .
9 Fe 6c 13 S 6c 11.17 .
9 Fe 6c 14 S 6c 13.97 .
9 Fe 6c 15 S 6c 4.14 .
9 Fe 6c 16 S 6c 16.41 .
9 Fe 6c 17 S 6c 19.36 .
9 Fe 6c 18 S 6c 2.46 .
9 Fe 6c 19 S 6c 5.04 .
9 Fe 6c 20 S 6c 7.72 .
9 Fe 6c 21 S 6c 10.52 .
9 Fe 6c 22 S 6c 22.54 .
9 Fe 6c 23 S 6c 19.81 .
9 Fe 6c 24 S 6c 7.96 .
9 Fe 6c 25 S 3b 2.53 .
9 Fe 6c 26 S 3b 16.53 .
9 Fe 6c 27 S 3b 13.85 .
10 Fe 6c 11 Fe 6c 18.07 .
10 Fe 6c 12 Fe 6c 15.25 .
10 Fe 6c 13 S 6c 2.46 .
10 Fe 6c 14 S 6c 19.36 .
10 Fe 6c 15 S 6c 16.41 .
10 Fe 6c 16 S 6c 4.14 .
10 Fe 6c 17 S 6c 13.97 .
10 Fe 6c 18 S 6c 11.17 .
10 Fe 6c 19 S 6c 7.96 .
10 Fe 6c 20 S 6c 19.81 .
10 Fe 6c 21 S 6c 22.54 .
10 Fe 6c 22 S 6c 10.52 .
10 Fe 6c 23 S 6c 7.71 .
10 Fe 6c 24 S 6c 5.04 .
10 Fe 6c 25 S 3b 13.85 .
10 Fe 6c 26 S 3b 16.53 .
10 Fe 6c 27 S 3b 2.53 .
11 Fe 6c 12 Fe 6c 12.27 .
11 Fe 6c 13 S 6c 19.36 .
11 Fe 6c 14 S 6c 2.46 .
11 Fe 6c 15 S 6c 11.17 .
11 Fe 6c 16 S 6c 13.97 .
11 Fe 6c 17 S 6c 4.14 .
11 Fe 6c 18 S 6c 16.41 .
11 Fe 6c 19 S 6c 19.81 .
11 Fe 6c 20 S 6c 7.96 .
11 Fe 6c 21 S 6c 5.04 .
11 Fe 6c 22 S 6c 7.71 .
11 Fe 6c 23 S 6c 10.52 .
11 Fe 6c 24 S 6c 22.54 .
11 Fe 6c 25 S 3b 13.85 .
11 Fe 6c 26 S 3b 2.53 .
11 Fe 6c 27 S 3b 16.53 .
12 Fe 6c 13 S 6c 13.97 .
12 Fe 6c 14 S 6c 11.17 .
12 Fe 6c 15 S 6c 2.46 .
12 Fe 6c 16 S 6c 19.36 .
12 Fe 6c 17 S 6c 16.41 .
12 Fe 6c 18 S 6c 4.14 .
12 Fe 6c 19 S 6c 7.72 .
12 Fe 6c 20 S 6c 5.04 .
12 Fe 6c 21 S 6c 7.96 .
12 Fe 6c 22 S 6c 19.81 .
12 Fe 6c 23 S 6c 22.54 .
12 Fe 6c 24 S 6c 10.52 .
12 Fe 6c 25 S 3b 2.53 .
12 Fe 6c 26 S 3b 13.85 .
12 Fe 6c 27 S 3b 16.53 .
13 S 6c 14 S 6c 20.55 .
13 S 6c 15 S 6c 15.25 .
13 S 6c 16 S 6c 5.83 .
13 S 6c 17 S 6c 15.25 .
13 S 6c 18 S 6c 9.89 .
13 S 6c 19 S 6c 6.38 .
13 S 6c 20 S 6c 18.39 .
13 S 6c 21 S 6c 21.59 .
13 S 6c 22 S 6c 12.01 .
13 S 6c 23 S 6c 8.97 .
13 S 6c 24 S 6c 3.89 .
13 S 6c 25 S 3b 12.39 .
13 S 6c 26 S 3b 17.95 .
13 S 6c 27 S 3b 3.43 .
14 S 6c 15 S 6c 9.89 .
14 S 6c 16 S 6c 15.25 .
14 S 6c 17 S 6c 5.83 .
14 S 6c 18 S 6c 15.25 .
14 S 6c 19 S 6c 18.39 .
14 S 6c 20 S 6c 6.38 .
14 S 6c 21 S 6c 3.89 .
14 S 6c 22 S 6c 8.97 .
14 S 6c 23 S 6c 12.01 .
14 S 6c 24 S 6c 21.59 .
14 S 6c 25 S 3b 12.39 .
14 S 6c 26 S 3b 3.43 .
14 S 6c 27 S 3b 17.95 .
15 S 6c 16 S 6c 20.55 .
15 S 6c 17 S 6c 15.25 .
15 S 6c 18 S 6c 5.83 .
15 S 6c 19 S 6c 8.97 .
15 S 6c 20 S 6c 3.89 .
15 S 6c 21 S 6c 6.38 .
15 S 6c 22 S 6c 18.39 .
15 S 6c 23 S 6c 21.59 .
15 S 6c 24 S 6c 12.01 .
15 S 6c 25 S 3b 3.43 .
15 S 6c 26 S 3b 12.39 .
15 S 6c 27 S 3b 17.95 .
16 S 6c 17 S 6c 9.89 .
16 S 6c 18 S 6c 15.25 .
16 S 6c 19 S 6c 12.01 .
16 S 6c 20 S 6c 21.59 .
16 S 6c 21 S 6c 18.39 .
16 S 6c 22 S 6c 6.38 .
16 S 6c 23 S 6c 3.89 .
16 S 6c 24 S 6c 8.97 .
16 S 6c 25 S 3b 17.95 .
16 S 6c 26 S 3b 12.39 .
16 S 6c 27 S 3b 3.43 .
17 S 6c 18 S 6c 20.55 .
17 S 6c 19 S 6c 21.59 .
17 S 6c 20 S 6c 12.01 .
17 S 6c 21 S 6c 8.97 .
17 S 6c 22 S 6c 3.89 .
17 S 6c 23 S 6c 6.38 .
17 S 6c 24 S 6c 18.39 .
17 S 6c 25 S 3b 17.95 .
17 S 6c 26 S 3b 3.43 .
17 S 6c 27 S 3b 12.39 .
18 S 6c 19 S 6c 3.89 .
18 S 6c 20 S 6c 8.97 .
18 S 6c 21 S 6c 12.01 .
18 S 6c 22 S 6c 21.59 .
18 S 6c 23 S 6c 18.39 .
18 S 6c 24 S 6c 6.38 .
18 S 6c 25 S 3b 3.43 .
18 S 6c 26 S 3b 17.95 .
18 S 6c 27 S 3b 12.39 .
19 S 6c 20 S 6c 12.01 .
19 S 6c 21 S 6c 15.25 .
19 S 6c 22 S 6c 18.33 .
19 S 6c 23 S 6c 15.25 .
19 S 6c 24 S 6c 3.74 .
19 S 6c 25 S 3b 6.01 .
19 S 6c 26 S 3b 21.22 .
19 S 6c 27 S 3b 9.34 .
20 S 6c 21 S 6c 3.74 .
20 S 6c 22 S 6c 15.25 .
20 S 6c 23 S 6c 18.33 .
20 S 6c 24 S 6c 15.25 .
20 S 6c 25 S 3b 6.01 .
20 S 6c 26 S 3b 9.34 .
20 S 6c 27 S 3b 21.22 .
21 S 6c 22 S 6c 12.01 .
21 S 6c 23 S 6c 15.25 .
21 S 6c 24 S 6c 18.33 .
21 S 6c 25 S 3b 9.34 .
21 S 6c 26 S 3b 6.01 .
21 S 6c 27 S 3b 21.22 .
22 S 6c 23 S 6c 3.74 .
22 S 6c 24 S 6c 15.25 .
22 S 6c 25 S 3b 21.22 .
22 S 6c 26 S 3b 6.01 .
22 S 6c 27 S 3b 9.34 .
23 S 6c 24 S 6c 12.01 .
23 S 6c 25 S 3b 21.22 .
23 S 6c 26 S 3b 9.34 .
23 S 6c 27 S 3b 6.01 .
24 S 6c 25 S 3b 9.34 .
24 S 6c 26 S 3b 21.22 .
24 S 6c 27 S 3b 6.01 .
25 S 3b 26 S 3b 15.25 .
25 S 3b 27 S 3b 15.25 .
26 S 3b 27 S 3b 15.25 .
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, 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-608823
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