Material:

Fe3S4

ID:

MMD-1265

Explore database:

Compounds with the same formula: Fe3S4 (4 entries found)
Compounds with the same elements: Fe-S (45 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

Fe3S4

The number of formula units per unit cell

3

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.3245

b (Å)

3.3245

c (Å)

33.7215

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

322.769

Density (g/cm3)

4.565

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-309.0 meV/atom

Formation energy above hull

208.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3S4

4 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.04 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.15 T (= 119.4 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 Fe 6c 0.666667 0.333333 0.910616 0.77 . .
2 Fe 6c 0.666667 0.333333 0.756051 0.77 . .
3 Fe 6c 0.666667 0.333333 0.833333 -0.22 . .
4 Fe 6c 0.333333 0.666667 0.243949 0.77 . .
5 Fe 6c 0.333333 0.666667 0.089384 0.77 . .
6 Fe 6c 0.333333 0.666667 0.166667 -0.22 . .
7 Fe 3b 0.000000 0.000000 0.577283 0.77 . .
8 Fe 3b 0.000000 0.000000 0.422717 0.77 . .
9 Fe 3b 0.000000 0.000000 0.500000 -0.22 . .
10 S 6c 0.000000 0.000000 0.869048 0.01 . .
11 S 6c 0.333333 0.666667 0.797619 0.01 . .
12 S 6c 0.000000 0.000000 0.721505 -0.02 . .
13 S 6c 0.333333 0.666667 0.945162 -0.02 . .
14 S 6c 0.666667 0.333333 0.202381 0.01 . .
15 S 6c 0.000000 0.000000 0.130952 0.01 . .
16 S 6c 0.666667 0.333333 0.054838 -0.02 . .
17 S 6c 0.000000 0.000000 0.278495 -0.02 . .
18 S 6c 0.333333 0.666667 0.535714 0.01 . .
19 S 6c 0.666667 0.333333 0.464286 0.01 . .
20 S 6c 0.333333 0.666667 0.388171 -0.02 . .
21 S 6c 0.666667 0.333333 0.611829 -0.02 . .
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 Fe 6c 2 Fe 6c 5.21 .
1 Fe 6c 3 Fe 6c 2.61 .
1 Fe 6c 4 Fe 6c 11.40 .
1 Fe 6c 5 Fe 6c 6.33 .
1 Fe 6c 6 Fe 6c 8.85 .
1 Fe 6c 7 Fe 3b 11.40 .
1 Fe 6c 8 Fe 3b 16.56 .
1 Fe 6c 9 Fe 3b 13.98 .
1 Fe 6c 10 S 6c 2.38 .
1 Fe 6c 11 S 6c 4.27 .
1 Fe 6c 12 S 6c 6.66 .
1 Fe 6c 13 S 6c 2.25 .
1 Fe 6c 14 S 6c 9.84 .
1 Fe 6c 15 S 6c 7.67 .
1 Fe 6c 16 S 6c 4.86 .
1 Fe 6c 17 S 6c 12.55 .
1 Fe 6c 18 S 6c 12.79 .
1 Fe 6c 19 S 6c 15.05 .
1 Fe 6c 20 S 6c 16.22 .
1 Fe 6c 21 S 6c 10.08 .
2 Fe 6c 3 Fe 6c 2.61 .
2 Fe 6c 4 Fe 6c 16.56 .
2 Fe 6c 5 Fe 6c 11.40 .
2 Fe 6c 6 Fe 6c 13.98 .
2 Fe 6c 7 Fe 3b 6.33 .
2 Fe 6c 8 Fe 3b 11.40 .
2 Fe 6c 9 Fe 3b 8.85 .
2 Fe 6c 10 S 6c 4.27 .
2 Fe 6c 11 S 6c 2.38 .
2 Fe 6c 12 S 6c 2.25 .
2 Fe 6c 13 S 6c 6.66 .
2 Fe 6c 14 S 6c 15.05 .
2 Fe 6c 15 S 6c 12.79 .
2 Fe 6c 16 S 6c 10.08 .
2 Fe 6c 17 S 6c 16.22 .
2 Fe 6c 18 S 6c 7.67 .
2 Fe 6c 19 S 6c 9.84 .
2 Fe 6c 20 S 6c 12.55 .
2 Fe 6c 21 S 6c 4.86 .
3 Fe 6c 4 Fe 6c 13.98 .
3 Fe 6c 5 Fe 6c 8.85 .
3 Fe 6c 6 Fe 6c 11.40 .
3 Fe 6c 7 Fe 3b 8.85 .
3 Fe 6c 8 Fe 3b 13.98 .
3 Fe 6c 9 Fe 3b 11.40 .
3 Fe 6c 10 S 6c 2.27 .
3 Fe 6c 11 S 6c 2.27 .
3 Fe 6c 12 S 6c 4.23 .
3 Fe 6c 13 S 6c 4.23 .
3 Fe 6c 14 S 6c 12.44 .
3 Fe 6c 15 S 6c 10.22 .
3 Fe 6c 16 S 6c 7.47 .
3 Fe 6c 17 S 6c 15.13 .
3 Fe 6c 18 S 6c 10.22 .
3 Fe 6c 19 S 6c 12.44 .
3 Fe 6c 20 S 6c 15.13 .
3 Fe 6c 21 S 6c 7.47 .
4 Fe 6c 5 Fe 6c 5.21 .
4 Fe 6c 6 Fe 6c 2.61 .
4 Fe 6c 7 Fe 3b 11.40 .
4 Fe 6c 8 Fe 3b 6.33 .
4 Fe 6c 9 Fe 3b 8.85 .
4 Fe 6c 10 S 6c 12.79 .
4 Fe 6c 11 S 6c 15.05 .
4 Fe 6c 12 S 6c 16.22 .
4 Fe 6c 13 S 6c 10.08 .
4 Fe 6c 14 S 6c 2.38 .
4 Fe 6c 15 S 6c 4.27 .
4 Fe 6c 16 S 6c 6.66 .
4 Fe 6c 17 S 6c 2.25 .
4 Fe 6c 18 S 6c 9.84 .
4 Fe 6c 19 S 6c 7.67 .
4 Fe 6c 20 S 6c 4.86 .
4 Fe 6c 21 S 6c 12.55 .
5 Fe 6c 6 Fe 6c 2.61 .
5 Fe 6c 7 Fe 3b 16.56 .
5 Fe 6c 8 Fe 3b 11.40 .
5 Fe 6c 9 Fe 3b 13.98 .
5 Fe 6c 10 S 6c 7.67 .
5 Fe 6c 11 S 6c 9.84 .
5 Fe 6c 12 S 6c 12.55 .
5 Fe 6c 13 S 6c 4.86 .
5 Fe 6c 14 S 6c 4.27 .
5 Fe 6c 15 S 6c 2.38 .
5 Fe 6c 16 S 6c 2.25 .
5 Fe 6c 17 S 6c 6.66 .
5 Fe 6c 18 S 6c 15.05 .
5 Fe 6c 19 S 6c 12.79 .
5 Fe 6c 20 S 6c 10.08 .
5 Fe 6c 21 S 6c 16.22 .
6 Fe 6c 7 Fe 3b 13.98 .
6 Fe 6c 8 Fe 3b 8.85 .
6 Fe 6c 9 Fe 3b 11.40 .
6 Fe 6c 10 S 6c 10.22 .
6 Fe 6c 11 S 6c 12.44 .
6 Fe 6c 12 S 6c 15.13 .
6 Fe 6c 13 S 6c 7.47 .
6 Fe 6c 14 S 6c 2.27 .
6 Fe 6c 15 S 6c 2.27 .
6 Fe 6c 16 S 6c 4.23 .
6 Fe 6c 17 S 6c 4.23 .
6 Fe 6c 18 S 6c 12.44 .
6 Fe 6c 19 S 6c 10.22 .
6 Fe 6c 20 S 6c 7.47 .
6 Fe 6c 21 S 6c 15.13 .
7 Fe 3b 8 Fe 3b 5.21 .
7 Fe 3b 9 Fe 3b 2.61 .
7 Fe 3b 10 S 6c 9.84 .
7 Fe 3b 11 S 6c 7.67 .
7 Fe 3b 12 S 6c 4.86 .
7 Fe 3b 13 S 6c 12.55 .
7 Fe 3b 14 S 6c 12.79 .
7 Fe 3b 15 S 6c 15.05 .
7 Fe 3b 16 S 6c 16.22 .
7 Fe 3b 17 S 6c 10.08 .
7 Fe 3b 18 S 6c 2.38 .
7 Fe 3b 19 S 6c 4.27 .
7 Fe 3b 20 S 6c 6.66 .
7 Fe 3b 21 S 6c 2.25 .
8 Fe 3b 9 Fe 3b 2.61 .
8 Fe 3b 10 S 6c 15.05 .
8 Fe 3b 11 S 6c 12.79 .
8 Fe 3b 12 S 6c 10.08 .
8 Fe 3b 13 S 6c 16.22 .
8 Fe 3b 14 S 6c 7.67 .
8 Fe 3b 15 S 6c 9.84 .
8 Fe 3b 16 S 6c 12.55 .
8 Fe 3b 17 S 6c 4.86 .
8 Fe 3b 18 S 6c 4.27 .
8 Fe 3b 19 S 6c 2.38 .
8 Fe 3b 20 S 6c 2.25 .
8 Fe 3b 21 S 6c 6.66 .
9 Fe 3b 10 S 6c 12.44 .
9 Fe 3b 11 S 6c 10.22 .
9 Fe 3b 12 S 6c 7.47 .
9 Fe 3b 13 S 6c 15.13 .
9 Fe 3b 14 S 6c 10.22 .
9 Fe 3b 15 S 6c 12.44 .
9 Fe 3b 16 S 6c 15.13 .
9 Fe 3b 17 S 6c 7.47 .
9 Fe 3b 18 S 6c 2.27 .
9 Fe 3b 19 S 6c 2.27 .
9 Fe 3b 20 S 6c 4.23 .
9 Fe 3b 21 S 6c 4.23 .
10 S 6c 11 S 6c 3.08 .
10 S 6c 12 S 6c 4.98 .
10 S 6c 13 S 6c 3.20 .
10 S 6c 14 S 6c 11.40 .
10 S 6c 15 S 6c 8.83 .
10 S 6c 16 S 6c 6.55 .
10 S 6c 17 S 6c 13.81 .
10 S 6c 18 S 6c 11.40 .
10 S 6c 19 S 6c 13.78 .
10 S 6c 20 S 6c 16.33 .
10 S 6c 21 S 6c 8.88 .
11 S 6c 12 S 6c 3.20 .
11 S 6c 13 S 6c 4.98 .
11 S 6c 14 S 6c 13.78 .
11 S 6c 15 S 6c 11.40 .
11 S 6c 16 S 6c 8.88 .
11 S 6c 17 S 6c 16.33 .
11 S 6c 18 S 6c 8.83 .
11 S 6c 19 S 6c 11.40 .
11 S 6c 20 S 6c 13.81 .
11 S 6c 21 S 6c 6.55 .
12 S 6c 13 S 6c 7.78 .
12 S 6c 14 S 6c 16.33 .
12 S 6c 15 S 6c 13.81 .
12 S 6c 16 S 6c 11.40 .
12 S 6c 17 S 6c 14.94 .
12 S 6c 18 S 6c 6.55 .
12 S 6c 19 S 6c 8.88 .
12 S 6c 20 S 6c 11.40 .
12 S 6c 21 S 6c 4.17 .
13 S 6c 14 S 6c 8.88 .
13 S 6c 15 S 6c 6.55 .
13 S 6c 16 S 6c 4.17 .
13 S 6c 17 S 6c 11.40 .
13 S 6c 18 S 6c 13.81 .
13 S 6c 19 S 6c 16.33 .
13 S 6c 20 S 6c 14.94 .
13 S 6c 21 S 6c 11.40 .
14 S 6c 15 S 6c 3.08 .
14 S 6c 16 S 6c 4.98 .
14 S 6c 17 S 6c 3.20 .
14 S 6c 18 S 6c 11.40 .
14 S 6c 19 S 6c 8.83 .
14 S 6c 20 S 6c 6.55 .
14 S 6c 21 S 6c 13.81 .
15 S 6c 16 S 6c 3.20 .
15 S 6c 17 S 6c 4.98 .
15 S 6c 18 S 6c 13.78 .
15 S 6c 19 S 6c 11.40 .
15 S 6c 20 S 6c 8.88 .
15 S 6c 21 S 6c 16.33 .
16 S 6c 17 S 6c 7.78 .
16 S 6c 18 S 6c 16.33 .
16 S 6c 19 S 6c 13.81 .
16 S 6c 20 S 6c 11.40 .
16 S 6c 21 S 6c 14.94 .
17 S 6c 18 S 6c 8.88 .
17 S 6c 19 S 6c 6.55 .
17 S 6c 20 S 6c 4.17 .
17 S 6c 21 S 6c 11.40 .
18 S 6c 19 S 6c 3.08 .
18 S 6c 20 S 6c 4.98 .
18 S 6c 21 S 6c 3.21 .
19 S 6c 20 S 6c 3.21 .
19 S 6c 21 S 6c 4.98 .
20 S 6c 21 S 6c 7.78 .
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-7096
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