Material:

FeCoS4

ID:

MMD-2625

Explore database:

Compounds with the same formula: FeCoS4 (1 entry found)
Compounds with the same elements: Fe-Co-S (34 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

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

FeCoS4

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.4420

b (Å)

5.4633

c (Å)

5.4621

α (deg.)

90.000

β (deg.)

90.202

γ (deg.)

90.000

Volume (Å3)

162.392

Density (g/cm3)

4.970

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-436.1 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: FeCoS4

1 entry found

Compounds with the same elements: Fe-Co-S

34 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Co-S system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.91 μB/cell

Averaged magnetic moment

0.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.14 MJ/m3 (= 0.14 meV/cell)

Magnetic anisotropy constant, Kb-c

0.19 MJ/m3 (= 0.20 meV/cell)

Magnetic anisotropy constant, Kb-a

0.05 MJ/m3 (= 0.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

3.07

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.000000 0.09 . .
2 Fe 2a 0.000000 0.500000 0.500000 0.09 . .
3 Co 2d 0.500000 0.000000 0.500000 0.77 . .
4 Co 2d 0.500000 0.500000 0.000000 0.77 . .
5 S 4e 0.887420 0.618270 0.118650 0.01 . .
6 S 4e 0.112580 0.118270 0.381350 0.01 . .
7 S 4e 0.618613 0.387014 0.611700 0.02 . .
8 S 4e 0.381387 0.887014 0.888300 0.02 . .
9 S 4e 0.112580 0.381730 0.881350 0.01 . .
10 S 4e 0.887420 0.881730 0.618650 0.01 . .
11 S 4e 0.381387 0.612986 0.388300 0.02 . .
12 S 4e 0.618613 0.112986 0.111700 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 2a 2 Fe 2a 3.86 .
1 Fe 2a 3 Co 2d 3.85 .
1 Fe 2a 4 Co 2d 3.86 .
1 Fe 2a 5 S 4e 2.27 .
1 Fe 2a 6 S 4e 2.26 .
1 Fe 2a 7 S 4e 3.64 .
1 Fe 2a 8 S 4e 2.25 .
1 Fe 2a 9 S 4e 2.27 .
1 Fe 2a 10 S 4e 2.26 .
1 Fe 2a 11 S 4e 3.64 .
1 Fe 2a 12 S 4e 2.25 .
2 Fe 2a 3 Co 2d 3.86 .
2 Fe 2a 4 Co 2d 3.85 .
2 Fe 2a 5 S 4e 2.26 .
2 Fe 2a 6 S 4e 2.27 .
2 Fe 2a 7 S 4e 2.25 .
2 Fe 2a 8 S 4e 3.64 .
2 Fe 2a 9 S 4e 2.26 .
2 Fe 2a 10 S 4e 2.27 .
2 Fe 2a 11 S 4e 2.25 .
2 Fe 2a 12 S 4e 3.64 .
3 Co 2d 4 Co 2d 3.86 .
3 Co 2d 5 S 4e 3.63 .
3 Co 2d 6 S 4e 2.30 .
3 Co 2d 7 S 4e 2.29 .
3 Co 2d 8 S 4e 2.30 .
3 Co 2d 9 S 4e 3.63 .
3 Co 2d 10 S 4e 2.30 .
3 Co 2d 11 S 4e 2.29 .
3 Co 2d 12 S 4e 2.30 .
4 Co 2d 5 S 4e 2.30 .
4 Co 2d 6 S 4e 3.63 .
4 Co 2d 7 S 4e 2.30 .
4 Co 2d 8 S 4e 2.29 .
4 Co 2d 9 S 4e 2.30 .
4 Co 2d 10 S 4e 3.63 .
4 Co 2d 11 S 4e 2.30 .
4 Co 2d 12 S 4e 2.29 .
5 S 4e 6 S 4e 3.32 .
5 S 4e 7 S 4e 3.32 .
5 S 4e 8 S 4e 3.31 .
5 S 4e 9 S 4e 2.21 .
5 S 4e 10 S 4e 3.09 .
5 S 4e 11 S 4e 3.06 .
5 S 4e 12 S 4e 3.07 .
6 S 4e 7 S 4e 3.31 .
6 S 4e 8 S 4e 3.32 .
6 S 4e 9 S 4e 3.09 .
6 S 4e 10 S 4e 2.21 .
6 S 4e 11 S 4e 3.07 .
6 S 4e 12 S 4e 3.06 .
7 S 4e 8 S 4e 3.38 .
7 S 4e 9 S 4e 3.06 .
7 S 4e 10 S 4e 3.07 .
7 S 4e 11 S 4e 2.16 .
7 S 4e 12 S 4e 3.11 .
8 S 4e 9 S 4e 3.07 .
8 S 4e 10 S 4e 3.06 .
8 S 4e 11 S 4e 3.11 .
8 S 4e 12 S 4e 2.16 .
9 S 4e 10 S 4e 3.32 .
9 S 4e 11 S 4e 3.32 .
9 S 4e 12 S 4e 3.31 .
10 S 4e 11 S 4e 3.31 .
10 S 4e 12 S 4e 3.32 .
11 S 4e 12 S 4e 3.38 .
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) = (10, 10, 10) 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-1225004
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