Material:

Co2MoS4

ID:

MMD-1703

Explore database:

Compounds with the same formula: Co2MoS4 (1 entry found)
Compounds with the same elements: Co-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

tetragonal

Space group number

82

Hermann-Mauguin

I-4

Hall

I -4

Point group

-4

Structure data:

Normalized formula

Co2MoS4

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.0468

b (Å)

5.0468

c (Å)

10.3102

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

262.598

Density (g/cm3)

4.326

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-308.3 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: Co2MoS4

1 entry found

Compounds with the same elements: Co-Mo-S

2 entries found

Binary compounds in Co-Mo system

7 entries found

Binary compounds in Co-S system

12 entries found

Binary compounds in Mo-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.77 μB/cell

Averaged magnetic moment

0.06 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 Co 2d 0.500000 0.000000 0.250000 0.67 . .
2 Co 2d 0.000000 0.000000 0.000000 -0.34 . .
3 Co 2a 0.000000 0.500000 0.750000 0.67 . .
4 Co 2a 0.500000 0.500000 0.500000 -0.34 . .
5 Mo 2c 0.000000 0.500000 0.250000 -0.01 . .
6 Mo 2c 0.500000 0.000000 0.750000 -0.01 . .
7 S 8g 0.252691 0.765055 0.122960 0.01 . .
8 S 8g 0.265055 0.247309 0.377040 0.01 . .
9 S 8g 0.734945 0.752691 0.377040 0.01 . .
10 S 8g 0.747309 0.234945 0.122960 0.01 . .
11 S 8g 0.752691 0.265055 0.622960 0.01 . .
12 S 8g 0.765055 0.747309 0.877040 0.01 . .
13 S 8g 0.234945 0.252691 0.877040 0.01 . .
14 S 8g 0.247309 0.734945 0.622960 0.01 . .
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 Co 2d 2 Co 2d 3.61 .
1 Co 2d 3 Co 2a 6.27 .
1 Co 2d 4 Co 2a 3.61 .
1 Co 2d 5 Mo 2c 3.57 .
1 Co 2d 6 Mo 2c 5.16 .
1 Co 2d 7 S 8g 2.16 .
1 Co 2d 8 S 8g 2.16 .
1 Co 2d 9 S 8g 2.16 .
1 Co 2d 10 S 8g 2.16 .
1 Co 2d 11 S 8g 4.27 .
1 Co 2d 12 S 8g 4.27 .
1 Co 2d 13 S 8g 4.27 .
1 Co 2d 14 S 8g 4.27 .
2 Co 2d 3 Co 2a 3.61 .
2 Co 2d 4 Co 2a 6.27 .
2 Co 2d 5 Mo 2c 3.61 .
2 Co 2d 6 Mo 2c 3.61 .
2 Co 2d 7 S 8g 2.15 .
2 Co 2d 8 S 8g 4.30 .
2 Co 2d 9 S 8g 4.30 .
2 Co 2d 10 S 8g 2.15 .
2 Co 2d 11 S 8g 4.30 .
2 Co 2d 12 S 8g 2.15 .
2 Co 2d 13 S 8g 2.15 .
2 Co 2d 14 S 8g 4.30 .
3 Co 2a 4 Co 2a 3.61 .
3 Co 2a 5 Mo 2c 5.16 .
3 Co 2a 6 Mo 2c 3.57 .
3 Co 2a 7 S 8g 4.27 .
3 Co 2a 8 S 8g 4.27 .
3 Co 2a 9 S 8g 4.27 .
3 Co 2a 10 S 8g 4.27 .
3 Co 2a 11 S 8g 2.16 .
3 Co 2a 12 S 8g 2.16 .
3 Co 2a 13 S 8g 2.16 .
3 Co 2a 14 S 8g 2.16 .
4 Co 2a 5 Mo 2c 3.61 .
4 Co 2a 6 Mo 2c 3.61 .
4 Co 2a 7 S 8g 4.30 .
4 Co 2a 8 S 8g 2.15 .
4 Co 2a 9 S 8g 2.15 .
4 Co 2a 10 S 8g 4.30 .
4 Co 2a 11 S 8g 2.15 .
4 Co 2a 12 S 8g 4.30 .
4 Co 2a 13 S 8g 4.30 .
4 Co 2a 14 S 8g 2.15 .
5 Mo 2c 6 Mo 2c 6.27 .
5 Mo 2c 7 S 8g 2.27 .
5 Mo 2c 8 S 8g 2.27 .
5 Mo 2c 9 S 8g 2.27 .
5 Mo 2c 10 S 8g 2.27 .
5 Mo 2c 11 S 8g 4.21 .
5 Mo 2c 12 S 8g 4.21 .
5 Mo 2c 13 S 8g 4.21 .
5 Mo 2c 14 S 8g 4.21 .
6 Mo 2c 7 S 8g 4.21 .
6 Mo 2c 8 S 8g 4.21 .
6 Mo 2c 9 S 8g 4.21 .
6 Mo 2c 10 S 8g 4.21 .
6 Mo 2c 11 S 8g 2.27 .
6 Mo 2c 12 S 8g 2.27 .
6 Mo 2c 13 S 8g 2.27 .
6 Mo 2c 14 S 8g 2.27 .
7 S 8g 8 S 8g 3.58 .
7 S 8g 9 S 8g 3.58 .
7 S 8g 10 S 8g 3.44 .
7 S 8g 11 S 8g 6.27 .
7 S 8g 12 S 8g 3.53 .
7 S 8g 13 S 8g 3.53 .
7 S 8g 14 S 8g 5.16 .
8 S 8g 9 S 8g 3.44 .
8 S 8g 10 S 8g 3.58 .
8 S 8g 11 S 8g 3.53 .
8 S 8g 12 S 8g 6.27 .
8 S 8g 13 S 8g 5.16 .
8 S 8g 14 S 8g 3.53 .
9 S 8g 10 S 8g 3.58 .
9 S 8g 11 S 8g 3.53 .
9 S 8g 12 S 8g 5.16 .
9 S 8g 13 S 8g 6.27 .
9 S 8g 14 S 8g 3.53 .
10 S 8g 11 S 8g 5.16 .
10 S 8g 12 S 8g 3.53 .
10 S 8g 13 S 8g 3.53 .
10 S 8g 14 S 8g 6.27 .
11 S 8g 12 S 8g 3.58 .
11 S 8g 13 S 8g 3.58 .
11 S 8g 14 S 8g 3.44 .
12 S 8g 13 S 8g 3.44 .
12 S 8g 14 S 8g 3.58 .
13 S 8g 14 S 8g 3.58 .
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-1023124
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