Material:

FeMo3S4

ID:

MMD-2361

Explore database:

Compounds with the same formula: FeMo3S4 (1 entry found)
Compounds with the same elements: Fe-Mo-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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

FeMo3S4

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

6.4910

b (Å)

6.5137

c (Å)

6.5281

α (deg.)

97.390

β (deg.)

91.304

γ (deg.)

95.917

Volume (Å3)

272.078

Density (g/cm3)

5.760

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-564.8 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: FeMo3S4

1 entry found

Compounds with the same elements: Fe-Mo-S

2 entries found

Binary compounds in Fe-Mo system

7 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Mo-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.54 μB/cell

Averaged magnetic moment

0.47 μB/atom

Magnetic polarization, Js = μ0Ms

0.32 T (= 254.6 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 2i 0.997102 0.147676 0.905151 3.01 . .
2 Fe 2i 0.002898 0.852324 0.094849 3.01 . .
3 Mo 2i 0.779437 0.590465 0.450126 0.05 . .
4 Mo 2i 0.220563 0.409535 0.549874 0.05 . .
5 Mo 2i 0.457245 0.781590 0.598061 0.05 . .
6 Mo 2i 0.542755 0.218410 0.401939 0.05 . .
7 Mo 2i 0.583686 0.462992 0.777321 0.15 . .
8 Mo 2i 0.416314 0.537008 0.222679 0.15 . .
9 S 2i 0.735536 0.359958 0.120520 0.05 . .
10 S 2i 0.264464 0.640042 0.879480 0.05 . .
11 S 2i 0.796479 0.813329 0.785691 0.06 . .
12 S 2i 0.203521 0.186671 0.214309 0.06 . .
13 S 2i 0.641578 0.860022 0.268911 0.04 . .
14 S 2i 0.358422 0.139978 0.731089 0.04 . .
15 S 2i 0.144370 0.723468 0.385294 0.04 . .
16 S 2i 0.855630 0.276532 0.614706 0.04 . .
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 2i 2 Fe 2i 2.42 .
1 Fe 2i 3 Mo 2i 4.47 .
1 Fe 2i 4 Mo 2i 3.32 .
1 Fe 2i 5 Mo 2i 4.33 .
1 Fe 2i 6 Mo 2i 4.45 .
1 Fe 2i 7 Mo 2i 3.69 .
1 Fe 2i 8 Mo 2i 3.89 .
1 Fe 2i 9 S 2i 2.62 .
1 Fe 2i 10 S 2i 3.51 .
1 Fe 2i 11 S 2i 2.45 .
1 Fe 2i 12 S 2i 2.37 .
1 Fe 2i 13 S 2i 3.87 .
1 Fe 2i 14 S 2i 2.63 .
1 Fe 2i 15 S 2i 4.28 .
1 Fe 2i 16 S 2i 2.37 .
2 Fe 2i 3 Mo 2i 3.32 .
2 Fe 2i 4 Mo 2i 4.47 .
2 Fe 2i 5 Mo 2i 4.45 .
2 Fe 2i 6 Mo 2i 4.33 .
2 Fe 2i 7 Mo 2i 3.89 .
2 Fe 2i 8 Mo 2i 3.69 .
2 Fe 2i 9 S 2i 3.51 .
2 Fe 2i 10 S 2i 2.62 .
2 Fe 2i 11 S 2i 2.37 .
2 Fe 2i 12 S 2i 2.45 .
2 Fe 2i 13 S 2i 2.63 .
2 Fe 2i 14 S 2i 3.87 .
2 Fe 2i 15 S 2i 2.37 .
2 Fe 2i 16 S 2i 4.28 .
3 Mo 2i 4 Mo 2i 3.29 .
3 Mo 2i 5 Mo 2i 2.68 .
3 Mo 2i 6 Mo 2i 2.71 .
3 Mo 2i 7 Mo 2i 2.69 .
3 Mo 2i 8 Mo 2i 2.72 .
3 Mo 2i 9 S 2i 2.45 .
3 Mo 2i 10 S 2i 4.13 .
3 Mo 2i 11 S 2i 2.46 .
3 Mo 2i 12 S 2i 4.18 .
3 Mo 2i 13 S 2i 2.47 .
3 Mo 2i 14 S 2i 4.40 .
3 Mo 2i 15 S 2i 2.50 .
3 Mo 2i 16 S 2i 2.52 .
4 Mo 2i 5 Mo 2i 2.71 .
4 Mo 2i 6 Mo 2i 2.68 .
4 Mo 2i 7 Mo 2i 2.72 .
4 Mo 2i 8 Mo 2i 2.69 .
4 Mo 2i 9 S 2i 4.13 .
4 Mo 2i 10 S 2i 2.45 .
4 Mo 2i 11 S 2i 4.18 .
4 Mo 2i 12 S 2i 2.46 .
4 Mo 2i 13 S 2i 4.40 .
4 Mo 2i 14 S 2i 2.47 .
4 Mo 2i 15 S 2i 2.52 .
4 Mo 2i 16 S 2i 2.50 .
5 Mo 2i 6 Mo 2i 3.27 .
5 Mo 2i 7 Mo 2i 2.70 .
5 Mo 2i 8 Mo 2i 2.74 .
5 Mo 2i 9 S 2i 4.43 .
5 Mo 2i 10 S 2i 2.47 .
5 Mo 2i 11 S 2i 2.47 .
5 Mo 2i 12 S 2i 4.28 .
5 Mo 2i 13 S 2i 2.57 .
5 Mo 2i 14 S 2i 2.54 .
5 Mo 2i 15 S 2i 2.40 .
5 Mo 2i 16 S 2i 3.91 .
6 Mo 2i 7 Mo 2i 2.74 .
6 Mo 2i 8 Mo 2i 2.70 .
6 Mo 2i 9 S 2i 2.47 .
6 Mo 2i 10 S 2i 4.43 .
6 Mo 2i 11 S 2i 4.28 .
6 Mo 2i 12 S 2i 2.47 .
6 Mo 2i 13 S 2i 2.54 .
6 Mo 2i 14 S 2i 2.57 .
6 Mo 2i 15 S 2i 3.91 .
6 Mo 2i 16 S 2i 2.40 .
7 Mo 2i 8 Mo 2i 3.12 .
7 Mo 2i 9 S 2i 2.62 .
7 Mo 2i 10 S 2i 2.53 .
7 Mo 2i 11 S 2i 2.54 .
7 Mo 2i 12 S 2i 4.27 .
7 Mo 2i 13 S 2i 3.84 .
7 Mo 2i 14 S 2i 2.42 .
7 Mo 2i 15 S 2i 4.40 .
7 Mo 2i 16 S 2i 2.43 .
8 Mo 2i 9 S 2i 2.53 .
8 Mo 2i 10 S 2i 2.62 .
8 Mo 2i 11 S 2i 4.27 .
8 Mo 2i 12 S 2i 2.54 .
8 Mo 2i 13 S 2i 2.42 .
8 Mo 2i 14 S 2i 3.84 .
8 Mo 2i 15 S 2i 2.43 .
8 Mo 2i 16 S 2i 4.40 .
9 S 2i 10 S 2i 4.10 .
9 S 2i 11 S 2i 3.89 .
9 S 2i 12 S 2i 3.42 .
9 S 2i 13 S 2i 3.40 .
9 S 2i 14 S 2i 3.54 .
9 S 2i 15 S 2i 3.62 .
9 S 2i 16 S 2i 3.40 .
10 S 2i 11 S 2i 3.42 .
10 S 2i 12 S 2i 3.89 .
10 S 2i 13 S 2i 3.54 .
10 S 2i 14 S 2i 3.40 .
10 S 2i 15 S 2i 3.40 .
10 S 2i 16 S 2i 3.62 .
11 S 2i 12 S 2i 4.16 .
11 S 2i 13 S 2i 3.32 .
11 S 2i 14 S 2i 3.76 .
11 S 2i 15 S 2i 3.52 .
11 S 2i 16 S 2i 3.34 .
12 S 2i 13 S 2i 3.76 .
12 S 2i 14 S 2i 3.32 .
12 S 2i 15 S 2i 3.34 .
12 S 2i 16 S 2i 3.52 .
13 S 2i 14 S 2i 3.92 .
13 S 2i 15 S 2i 3.39 .
13 S 2i 16 S 2i 3.45 .
14 S 2i 15 S 2i 3.45 .
14 S 2i 16 S 2i 3.39 .
15 S 2i 16 S 2i 3.79 .
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-27380
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