Material:

Fe3(Se2S)2

ID:

MMD-2248

Explore database:

Compounds with the same formula: Fe3(Se2S)2 (1 entry found)
Compounds with the same elements: Fe-Se-S (2 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Fe3(Se2S)2

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

18

Structure search

MP

Lattice parameters:

a (Å)

7.4626

b (Å)

3.5288

c (Å)

10.8308

α (deg.)

90.000

β (deg.)

99.186

γ (deg.)

90.000

Volume (Å3)

281.563

Density (g/cm3)

6.458

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-383.6 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: Fe3(Se2S)2

1 entry found

Compounds with the same elements: Fe-Se-S

2 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Se-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 1b 0.170366 0.500000 0.338631 -0.00 . .
2 Fe 1b 0.499144 0.500000 0.999060 -0.00 . .
3 Fe 1b 0.838206 0.500000 0.671825 -0.00 . .
4 Fe 1a 0.666495 0.000000 0.327289 0.00 . .
5 Fe 1a 0.001291 0.000000 0.993147 0.00 . .
6 Fe 1a 0.333447 0.000000 0.667816 0.00 . .
7 Se 1b 0.656908 0.500000 0.471886 -0.00 . .
8 Se 1b 0.989882 0.500000 0.137247 -0.00 . .
9 Se 1a 0.682553 0.000000 0.949062 0.00 . .
10 Se 1a 0.017723 0.000000 0.619742 0.00 . .
11 Se 1a 0.349929 0.000000 0.283962 0.00 . .
12 Se 1a 0.315685 0.000000 0.047580 0.00 . .
13 Se 1a 0.651099 0.000000 0.718520 0.00 . .
14 Se 1a 0.984139 0.000000 0.384656 0.00 . .
15 S 1b 0.670133 0.500000 0.192798 -0.00 . .
16 S 1b 0.008666 0.500000 0.860846 -0.00 . .
17 S 1b 0.337839 0.500000 0.531554 -0.00 . .
18 S 1b 0.326495 0.500000 0.804378 -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 1b 2 Fe 1b 4.74 .
1 Fe 1b 3 Fe 1b 4.69 .
1 Fe 1b 4 Fe 1a 4.12 .
1 Fe 1b 5 Fe 1a 4.15 .
1 Fe 1b 6 Fe 1a 3.99 .
1 Fe 1b 7 Se 1b 3.69 .
1 Fe 1b 8 Se 1b 2.37 .
1 Fe 1b 9 Se 1a 5.41 .
1 Fe 1b 10 Se 1a 3.85 .
1 Fe 1b 11 Se 1a 2.35 .
1 Fe 1b 12 Se 1a 3.91 .
1 Fe 1b 13 Se 1a 5.31 .
1 Fe 1b 14 Se 1a 2.35 .
1 Fe 1b 15 S 1b 3.81 .
1 Fe 1b 16 S 1b 5.12 .
1 Fe 1b 17 S 1b 2.26 .
1 Fe 1b 18 S 1b 4.99 .
2 Fe 1b 3 Fe 1b 4.67 .
2 Fe 1b 4 Fe 1a 3.99 .
2 Fe 1b 5 Fe 1a 4.10 .
2 Fe 1b 6 Fe 1a 4.01 .
2 Fe 1b 7 Se 1b 5.07 .
2 Fe 1b 8 Se 1b 3.73 .
2 Fe 1b 9 Se 1a 2.35 .
2 Fe 1b 10 Se 1a 5.31 .
2 Fe 1b 11 Se 1a 3.87 .
2 Fe 1b 12 Se 1a 2.34 .
2 Fe 1b 13 Se 1a 3.84 .
2 Fe 1b 14 Se 1a 5.37 .
2 Fe 1b 15 S 1b 2.28 .
2 Fe 1b 16 S 1b 3.73 .
2 Fe 1b 17 S 1b 5.01 .
2 Fe 1b 18 S 1b 2.29 .
3 Fe 1b 4 Fe 1a 4.14 .
3 Fe 1b 5 Fe 1a 3.92 .
3 Fe 1b 6 Fe 1a 4.10 .
3 Fe 1b 7 Se 1b 2.36 .
3 Fe 1b 8 Se 1b 4.99 .
3 Fe 1b 9 Se 1a 3.82 .
3 Fe 1b 10 Se 1a 2.34 .
3 Fe 1b 11 Se 1a 5.40 .
3 Fe 1b 12 Se 1a 5.27 .
3 Fe 1b 13 Se 1a 2.35 .
3 Fe 1b 14 Se 1a 3.88 .
3 Fe 1b 15 S 1b 5.14 .
3 Fe 1b 16 S 1b 2.23 .
3 Fe 1b 17 S 1b 3.80 .
3 Fe 1b 18 S 1b 3.70 .
4 Fe 1a 5 Fe 1a 4.71 .
4 Fe 1a 6 Fe 1a 4.77 .
4 Fe 1a 7 Se 1b 2.37 .
4 Fe 1a 8 Se 1b 3.84 .
4 Fe 1a 9 Se 1a 4.12 .
4 Fe 1a 10 Se 1a 3.78 .
4 Fe 1a 11 Se 1a 2.33 .
4 Fe 1a 12 Se 1a 3.67 .
4 Fe 1a 13 Se 1a 4.26 .
4 Fe 1a 14 Se 1a 2.35 .
4 Fe 1a 15 S 1b 2.29 .
4 Fe 1a 16 S 1b 6.19 .
4 Fe 1a 17 S 1b 3.97 .
4 Fe 1a 18 S 1b 6.09 .
5 Fe 1a 6 Fe 1a 4.62 .
5 Fe 1a 7 Se 1b 6.08 .
5 Fe 1a 8 Se 1b 2.37 .
5 Fe 1a 9 Se 1a 2.35 .
5 Fe 1a 10 Se 1a 4.07 .
5 Fe 1a 11 Se 1a 3.75 .
5 Fe 1a 12 Se 1a 2.33 .
5 Fe 1a 13 Se 1a 3.63 .
5 Fe 1a 14 Se 1a 4.26 .
5 Fe 1a 15 S 1b 3.95 .
5 Fe 1a 16 S 1b 2.28 .
5 Fe 1a 17 S 1b 6.20 .
5 Fe 1a 18 S 1b 3.84 .
6 Fe 1a 7 Se 1b 3.88 .
6 Fe 1a 8 Se 1b 6.16 .
6 Fe 1a 9 Se 1a 3.68 .
6 Fe 1a 10 Se 1a 2.33 .
6 Fe 1a 11 Se 1a 4.18 .
6 Fe 1a 12 Se 1a 4.14 .
6 Fe 1a 13 Se 1a 2.35 .
6 Fe 1a 14 Se 1a 3.69 .
6 Fe 1a 15 S 1b 6.10 .
6 Fe 1a 16 S 1b 3.87 .
6 Fe 1a 17 S 1b 2.30 .
6 Fe 1a 18 S 1b 2.31 .
7 Se 1b 8 Se 1b 4.71 .
7 Se 1b 9 Se 1a 5.44 .
7 Se 1b 10 Se 1a 3.40 .
7 Se 1b 11 Se 1a 3.32 .
7 Se 1b 12 Se 1a 5.19 .
7 Se 1b 13 Se 1a 3.21 .
7 Se 1b 14 Se 1a 3.27 .
7 Se 1b 15 S 1b 3.04 .
7 Se 1b 16 S 1b 4.59 .
7 Se 1b 17 S 1b 2.56 .
7 Se 1b 18 S 1b 4.68 .
8 Se 1b 9 Se 1a 3.32 .
8 Se 1b 10 Se 1a 5.49 .
8 Se 1b 11 Se 1a 3.39 .
8 Se 1b 12 Se 1a 3.27 .
8 Se 1b 13 Se 1a 5.14 .
8 Se 1b 14 Se 1a 3.21 .
8 Se 1b 15 S 1b 2.55 .
8 Se 1b 16 S 1b 3.02 .
8 Se 1b 17 S 1b 4.63 .
8 Se 1b 18 S 1b 4.71 .
9 Se 1a 10 Se 1a 4.67 .
9 Se 1a 11 Se 1a 4.71 .
9 Se 1a 12 Se 1a 3.09 .
9 Se 1a 13 Se 1a 2.47 .
9 Se 1a 14 Se 1a 4.89 .
9 Se 1a 15 S 1b 3.19 .
9 Se 1a 16 S 1b 3.27 .
9 Se 1a 17 S 1b 5.14 .
9 Se 1a 18 S 1b 3.36 .
10 Se 1a 11 Se 1a 4.72 .
10 Se 1a 12 Se 1a 4.81 .
10 Se 1a 13 Se 1a 3.09 .
10 Se 1a 14 Se 1a 2.52 .
10 Se 1a 15 S 1b 5.23 .
10 Se 1a 16 S 1b 3.16 .
10 Se 1a 17 S 1b 3.23 .
10 Se 1a 18 S 1b 3.31 .
11 Se 1a 12 Se 1a 2.53 .
11 Se 1a 13 Se 1a 4.88 .
11 Se 1a 14 Se 1a 3.10 .
11 Se 1a 15 S 1b 3.25 .
11 Se 1a 16 S 1b 5.18 .
11 Se 1a 17 S 1b 3.22 .
11 Se 1a 18 S 1b 5.46 .
12 Se 1a 13 Se 1a 4.67 .
12 Se 1a 14 Se 1a 4.73 .
12 Se 1a 15 S 1b 3.35 .
12 Se 1a 16 S 1b 3.31 .
12 Se 1a 17 S 1b 5.51 .
12 Se 1a 18 S 1b 3.18 .
13 Se 1a 14 Se 1a 4.70 .
13 Se 1a 15 S 1b 5.41 .
13 Se 1a 16 S 1b 3.36 .
13 Se 1a 17 S 1b 3.34 .
13 Se 1a 18 S 1b 3.25 .
14 Se 1a 15 S 1b 3.37 .
14 Se 1a 16 S 1b 5.43 .
14 Se 1a 17 S 1b 3.36 .
14 Se 1a 18 S 1b 5.16 .
15 S 1b 16 S 1b 4.71 .
15 S 1b 17 S 1b 4.75 .
15 S 1b 18 S 1b 4.56 .
16 S 1b 17 S 1b 4.64 .
16 S 1b 18 S 1b 2.54 .
17 S 1b 18 S 1b 2.97 .
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-1225204
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