Material:

Al2FeS4

ID:

MMD-2074

Explore database:

Compounds with the same formula: Al2FeS4 (2 entries found)
Compounds with the same elements: Al-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

Al2FeS4

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)

3.5588

b (Å)

3.5588

c (Å)

35.8216

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

392.894

Density (g/cm3)

3.019

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-789.2 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: Al2FeS4

2 entries found

Compounds with the same elements: Al-Fe-S

4 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 6c 0.666667 0.333333 0.092451 0.00 . .
2 Al 6c 0.000000 0.000000 0.240882 -0.00 . .
3 Al 6c 0.333333 0.666667 0.425785 -0.00 . .
4 Al 6c 0.666667 0.333333 0.574215 -0.00 . .
5 Al 6c 0.000000 0.000000 0.759118 -0.00 . .
6 Al 6c 0.333333 0.666667 0.907549 0.00 . .
7 Fe 3a 0.000000 0.000000 0.000000 -0.00 . .
8 Fe 3a 0.666667 0.333333 0.333333 -0.00 . .
9 Fe 3a 0.333333 0.666667 0.666667 -0.00 . .
10 S 6c 0.666667 0.333333 0.212836 0.00 . .
11 S 6c 0.000000 0.000000 0.120497 0.00 . .
12 S 6c 0.000000 0.000000 0.304216 0.00 . .
13 S 6c 0.666667 0.333333 0.029117 -0.00 . .
14 S 6c 0.333333 0.666667 0.546169 0.00 . .
15 S 6c 0.666667 0.333333 0.453831 0.00 . .
16 S 6c 0.666667 0.333333 0.637549 0.00 . .
17 S 6c 0.333333 0.666667 0.362451 0.00 . .
18 S 6c 0.000000 0.000000 0.879503 0.00 . .
19 S 6c 0.333333 0.666667 0.787164 0.00 . .
20 S 6c 0.333333 0.666667 0.970883 -0.00 . .
21 S 6c 0.000000 0.000000 0.695784 0.00 . .
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 Al 6c 2 Al 6c 5.70 .
1 Al 6c 3 Al 6c 12.12 .
1 Al 6c 4 Al 6c 17.26 .
1 Al 6c 5 Al 6c 12.12 .
1 Al 6c 6 Al 6c 6.93 .
1 Al 6c 7 Fe 3a 3.90 .
1 Al 6c 8 Fe 3a 8.63 .
1 Al 6c 9 Fe 3a 15.39 .
1 Al 6c 10 S 6c 4.31 .
1 Al 6c 11 S 6c 2.29 .
1 Al 6c 12 S 6c 7.86 .
1 Al 6c 13 S 6c 2.27 .
1 Al 6c 14 S 6c 16.38 .
1 Al 6c 15 S 6c 12.95 .
1 Al 6c 16 S 6c 16.30 .
1 Al 6c 17 S 6c 9.89 .
1 Al 6c 18 S 6c 7.90 .
1 Al 6c 19 S 6c 11.13 .
1 Al 6c 20 S 6c 4.82 .
1 Al 6c 21 S 6c 14.36 .
2 Al 6c 3 Al 6c 6.93 .
2 Al 6c 4 Al 6c 12.12 .
2 Al 6c 5 Al 6c 17.26 .
2 Al 6c 6 Al 6c 12.12 .
2 Al 6c 7 Fe 3a 8.63 .
2 Al 6c 8 Fe 3a 3.90 .
2 Al 6c 9 Fe 3a 15.39 .
2 Al 6c 10 S 6c 2.29 .
2 Al 6c 11 S 6c 4.31 .
2 Al 6c 12 S 6c 2.27 .
2 Al 6c 13 S 6c 7.86 .
2 Al 6c 14 S 6c 11.13 .
2 Al 6c 15 S 6c 7.90 .
2 Al 6c 16 S 6c 14.36 .
2 Al 6c 17 S 6c 4.82 .
2 Al 6c 18 S 6c 12.95 .
2 Al 6c 19 S 6c 16.38 .
2 Al 6c 20 S 6c 9.89 .
2 Al 6c 21 S 6c 16.30 .
3 Al 6c 4 Al 6c 5.70 .
3 Al 6c 5 Al 6c 12.12 .
3 Al 6c 6 Al 6c 17.26 .
3 Al 6c 7 Fe 3a 15.39 .
3 Al 6c 8 Fe 3a 3.90 .
3 Al 6c 9 Fe 3a 8.63 .
3 Al 6c 10 S 6c 7.90 .
3 Al 6c 11 S 6c 11.13 .
3 Al 6c 12 S 6c 4.82 .
3 Al 6c 13 S 6c 14.36 .
3 Al 6c 14 S 6c 4.31 .
3 Al 6c 15 S 6c 2.29 .
3 Al 6c 16 S 6c 7.86 .
3 Al 6c 17 S 6c 2.27 .
3 Al 6c 18 S 6c 16.38 .
3 Al 6c 19 S 6c 12.95 .
3 Al 6c 20 S 6c 16.30 .
3 Al 6c 21 S 6c 9.89 .
4 Al 6c 5 Al 6c 6.93 .
4 Al 6c 6 Al 6c 12.12 .
4 Al 6c 7 Fe 3a 15.39 .
4 Al 6c 8 Fe 3a 8.63 .
4 Al 6c 9 Fe 3a 3.90 .
4 Al 6c 10 S 6c 12.95 .
4 Al 6c 11 S 6c 16.38 .
4 Al 6c 12 S 6c 9.89 .
4 Al 6c 13 S 6c 16.30 .
4 Al 6c 14 S 6c 2.29 .
4 Al 6c 15 S 6c 4.31 .
4 Al 6c 16 S 6c 2.27 .
4 Al 6c 17 S 6c 7.86 .
4 Al 6c 18 S 6c 11.13 .
4 Al 6c 19 S 6c 7.90 .
4 Al 6c 20 S 6c 14.36 .
4 Al 6c 21 S 6c 4.82 .
5 Al 6c 6 Al 6c 5.70 .
5 Al 6c 7 Fe 3a 8.63 .
5 Al 6c 8 Fe 3a 15.39 .
5 Al 6c 9 Fe 3a 3.90 .
5 Al 6c 10 S 6c 16.38 .
5 Al 6c 11 S 6c 12.95 .
5 Al 6c 12 S 6c 16.30 .
5 Al 6c 13 S 6c 9.89 .
5 Al 6c 14 S 6c 7.90 .
5 Al 6c 15 S 6c 11.13 .
5 Al 6c 16 S 6c 4.82 .
5 Al 6c 17 S 6c 14.36 .
5 Al 6c 18 S 6c 4.31 .
5 Al 6c 19 S 6c 2.29 .
5 Al 6c 20 S 6c 7.86 .
5 Al 6c 21 S 6c 2.27 .
6 Al 6c 7 Fe 3a 3.90 .
6 Al 6c 8 Fe 3a 15.39 .
6 Al 6c 9 Fe 3a 8.63 .
6 Al 6c 10 S 6c 11.13 .
6 Al 6c 11 S 6c 7.90 .
6 Al 6c 12 S 6c 14.36 .
6 Al 6c 13 S 6c 4.82 .
6 Al 6c 14 S 6c 12.95 .
6 Al 6c 15 S 6c 16.38 .
6 Al 6c 16 S 6c 9.89 .
6 Al 6c 17 S 6c 16.30 .
6 Al 6c 18 S 6c 2.29 .
6 Al 6c 19 S 6c 4.31 .
6 Al 6c 20 S 6c 2.27 .
6 Al 6c 21 S 6c 7.86 .
7 Fe 3a 8 Fe 3a 12.12 .
7 Fe 3a 9 Fe 3a 12.12 .
7 Fe 3a 10 S 6c 7.90 .
7 Fe 3a 11 S 6c 4.32 .
7 Fe 3a 12 S 6c 10.90 .
7 Fe 3a 13 S 6c 2.30 .
7 Fe 3a 14 S 6c 16.39 .
7 Fe 3a 15 S 6c 16.39 .
7 Fe 3a 16 S 6c 13.15 .
7 Fe 3a 17 S 6c 13.15 .
7 Fe 3a 18 S 6c 4.32 .
7 Fe 3a 19 S 6c 7.90 .
7 Fe 3a 20 S 6c 2.30 .
7 Fe 3a 21 S 6c 10.90 .
8 Fe 3a 9 Fe 3a 12.12 .
8 Fe 3a 10 S 6c 4.32 .
8 Fe 3a 11 S 6c 7.90 .
8 Fe 3a 12 S 6c 2.30 .
8 Fe 3a 13 S 6c 10.90 .
8 Fe 3a 14 S 6c 7.90 .
8 Fe 3a 15 S 6c 4.32 .
8 Fe 3a 16 S 6c 10.90 .
8 Fe 3a 17 S 6c 2.30 .
8 Fe 3a 18 S 6c 16.39 .
8 Fe 3a 19 S 6c 16.39 .
8 Fe 3a 20 S 6c 13.15 .
8 Fe 3a 21 S 6c 13.15 .
9 Fe 3a 10 S 6c 16.39 .
9 Fe 3a 11 S 6c 16.39 .
9 Fe 3a 12 S 6c 13.15 .
9 Fe 3a 13 S 6c 13.15 .
9 Fe 3a 14 S 6c 4.32 .
9 Fe 3a 15 S 6c 7.90 .
9 Fe 3a 16 S 6c 2.30 .
9 Fe 3a 17 S 6c 10.90 .
9 Fe 3a 18 S 6c 7.90 .
9 Fe 3a 19 S 6c 4.32 .
9 Fe 3a 20 S 6c 10.90 .
9 Fe 3a 21 S 6c 2.30 .
10 S 6c 11 S 6c 3.89 .
10 S 6c 12 S 6c 3.86 .
10 S 6c 13 S 6c 6.58 .
10 S 6c 14 S 6c 12.12 .
10 S 6c 15 S 6c 8.63 .
10 S 6c 16 S 6c 15.21 .
10 S 6c 17 S 6c 5.74 .
10 S 6c 18 S 6c 12.12 .
10 S 6c 19 S 6c 15.39 .
10 S 6c 20 S 6c 8.91 .
10 S 6c 21 S 6c 17.42 .
11 S 6c 12 S 6c 6.58 .
11 S 6c 13 S 6c 3.86 .
11 S 6c 14 S 6c 15.39 .
11 S 6c 15 S 6c 12.12 .
11 S 6c 16 S 6c 17.42 .
11 S 6c 17 S 6c 8.91 .
11 S 6c 18 S 6c 8.63 .
11 S 6c 19 S 6c 12.12 .
11 S 6c 20 S 6c 5.74 .
11 S 6c 21 S 6c 15.21 .
12 S 6c 13 S 6c 10.07 .
12 S 6c 14 S 6c 8.91 .
12 S 6c 15 S 6c 5.74 .
12 S 6c 16 S 6c 12.12 .
12 S 6c 17 S 6c 2.93 .
12 S 6c 18 S 6c 15.21 .
12 S 6c 19 S 6c 17.42 .
12 S 6c 20 S 6c 12.12 .
12 S 6c 21 S 6c 14.03 .
13 S 6c 14 S 6c 17.42 .
13 S 6c 15 S 6c 15.21 .
13 S 6c 16 S 6c 14.03 .
13 S 6c 17 S 6c 12.12 .
13 S 6c 18 S 6c 5.74 .
13 S 6c 19 S 6c 8.91 .
13 S 6c 20 S 6c 2.93 .
13 S 6c 21 S 6c 12.12 .
14 S 6c 15 S 6c 3.89 .
14 S 6c 16 S 6c 3.86 .
14 S 6c 17 S 6c 6.58 .
14 S 6c 18 S 6c 12.12 .
14 S 6c 19 S 6c 8.63 .
14 S 6c 20 S 6c 15.21 .
14 S 6c 21 S 6c 5.74 .
15 S 6c 16 S 6c 6.58 .
15 S 6c 17 S 6c 3.86 .
15 S 6c 18 S 6c 15.39 .
15 S 6c 19 S 6c 12.12 .
15 S 6c 20 S 6c 17.42 .
15 S 6c 21 S 6c 8.91 .
16 S 6c 17 S 6c 10.07 .
16 S 6c 18 S 6c 8.91 .
16 S 6c 19 S 6c 5.74 .
16 S 6c 20 S 6c 12.12 .
16 S 6c 21 S 6c 2.93 .
17 S 6c 18 S 6c 17.42 .
17 S 6c 19 S 6c 15.21 .
17 S 6c 20 S 6c 14.03 .
17 S 6c 21 S 6c 12.12 .
18 S 6c 19 S 6c 3.89 .
18 S 6c 20 S 6c 3.86 .
18 S 6c 21 S 6c 6.58 .
19 S 6c 20 S 6c 6.58 .
19 S 6c 21 S 6c 3.86 .
20 S 6c 21 S 6c 10.07 .
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-1078015
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