Material:

Fe2SiS4

ID:

MMD-2068

Explore database:

Compounds with the same formula: Fe2SiS4 (4 entries found)
Compounds with the same elements: Fe-Si-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

Fe2SiS4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.7603

b (Å)

6.7603

c (Å)

5.4324

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

215.011

Density (g/cm3)

4.140

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-379.7 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: Fe2SiS4

4 entries found

Compounds with the same elements: Fe-Si-S

4 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Si-S system

No 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 Fe 3f 0.500000 0.000000 0.500000 0.00 . .
2 Fe 3f 0.000000 0.500000 0.500000 0.00 . .
3 Fe 3f 0.000000 0.000000 0.000000 0.00 . .
4 Fe 1a 0.500000 0.500000 0.500000 0.00 . .
5 Si 2d 0.666667 0.333333 0.916629 -0.00 . .
6 Si 2d 0.333333 0.666667 0.083371 -0.00 . .
7 S 6i 0.335476 0.167738 0.747471 -0.00 . .
8 S 6i 0.666667 0.333333 0.313166 -0.00 . .
9 S 6i 0.832262 0.664524 0.747471 -0.00 . .
10 S 6i 0.832262 0.167738 0.747471 -0.00 . .
11 S 6i 0.167738 0.335476 0.252529 -0.00 . .
12 S 6i 0.167738 0.832262 0.252529 -0.00 . .
13 S 2d 0.333333 0.666667 0.686834 -0.00 . .
14 S 2d 0.664524 0.832262 0.252529 -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 Fe 3f 2 Fe 3f 3.38 .
1 Fe 3f 3 Fe 3f 4.34 .
1 Fe 3f 4 Fe 1a 3.38 .
1 Fe 3f 5 Si 2d 2.99 .
1 Fe 3f 6 Si 2d 2.99 .
1 Fe 3f 7 S 6i 2.36 .
1 Fe 3f 8 S 6i 2.20 .
1 Fe 3f 9 S 6i 4.12 .
1 Fe 3f 10 S 6i 2.36 .
1 Fe 3f 11 S 6i 4.12 .
1 Fe 3f 12 S 6i 2.36 .
1 Fe 3f 13 S 2d 2.20 .
1 Fe 3f 14 S 2d 2.36 .
2 Fe 3f 3 Fe 3f 4.34 .
2 Fe 3f 4 Fe 1a 3.38 .
2 Fe 3f 5 Si 2d 2.99 .
2 Fe 3f 6 Si 2d 2.99 .
2 Fe 3f 7 S 6i 4.12 .
2 Fe 3f 8 S 6i 2.20 .
2 Fe 3f 9 S 6i 2.36 .
2 Fe 3f 10 S 6i 2.36 .
2 Fe 3f 11 S 6i 2.36 .
2 Fe 3f 12 S 6i 2.36 .
2 Fe 3f 13 S 2d 2.20 .
2 Fe 3f 14 S 2d 4.12 .
3 Fe 3f 4 Fe 1a 4.34 .
3 Fe 3f 5 Si 2d 3.93 .
3 Fe 3f 6 Si 2d 3.93 .
3 Fe 3f 7 S 6i 2.40 .
3 Fe 3f 8 S 6i 4.26 .
3 Fe 3f 9 S 6i 2.40 .
3 Fe 3f 10 S 6i 2.40 .
3 Fe 3f 11 S 6i 2.40 .
3 Fe 3f 12 S 6i 2.40 .
3 Fe 3f 13 S 2d 4.26 .
3 Fe 3f 14 S 2d 2.40 .
4 Fe 1a 5 Si 2d 2.99 .
4 Fe 1a 6 Si 2d 2.99 .
4 Fe 1a 7 S 6i 2.36 .
4 Fe 1a 8 S 6i 2.20 .
4 Fe 1a 9 S 6i 2.36 .
4 Fe 1a 10 S 6i 4.12 .
4 Fe 1a 11 S 6i 2.36 .
4 Fe 1a 12 S 6i 4.12 .
4 Fe 1a 13 S 2d 2.20 .
4 Fe 1a 14 S 2d 2.36 .
5 Si 2d 6 Si 2d 4.01 .
5 Si 2d 7 S 6i 2.15 .
5 Si 2d 8 S 6i 2.15 .
5 Si 2d 9 S 6i 2.15 .
5 Si 2d 10 S 6i 2.15 .
5 Si 2d 11 S 6i 3.84 .
5 Si 2d 12 S 6i 3.84 .
5 Si 2d 13 S 2d 4.10 .
5 Si 2d 14 S 2d 3.84 .
6 Si 2d 7 S 6i 3.84 .
6 Si 2d 8 S 6i 4.10 .
6 Si 2d 9 S 6i 3.84 .
6 Si 2d 10 S 6i 3.84 .
6 Si 2d 11 S 6i 2.15 .
6 Si 2d 12 S 6i 2.15 .
6 Si 2d 13 S 2d 2.15 .
6 Si 2d 14 S 2d 2.15 .
7 S 6i 8 S 6i 3.05 .
7 S 6i 9 S 6i 3.36 .
7 S 6i 10 S 6i 3.36 .
7 S 6i 11 S 6i 3.33 .
7 S 6i 12 S 6i 3.33 .
7 S 6i 13 S 2d 3.40 .
7 S 6i 14 S 2d 4.73 .
8 S 6i 9 S 6i 3.05 .
8 S 6i 10 S 6i 3.05 .
8 S 6i 11 S 6i 3.40 .
8 S 6i 12 S 6i 3.40 .
8 S 6i 13 S 2d 4.40 .
8 S 6i 14 S 2d 3.40 .
9 S 6i 10 S 6i 3.36 .
9 S 6i 11 S 6i 4.73 .
9 S 6i 12 S 6i 3.33 .
9 S 6i 13 S 2d 3.40 .
9 S 6i 14 S 2d 3.33 .
10 S 6i 11 S 6i 3.33 .
10 S 6i 12 S 6i 4.73 .
10 S 6i 13 S 2d 3.40 .
10 S 6i 14 S 2d 3.33 .
11 S 6i 12 S 6i 3.36 .
11 S 6i 13 S 2d 3.05 .
11 S 6i 14 S 2d 3.36 .
12 S 6i 13 S 2d 3.05 .
12 S 6i 14 S 2d 3.36 .
13 S 2d 14 S 2d 3.05 .
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-1024054
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