Material:

Co(MoS2)2

ID:

MMD-2041

Explore database:

Compounds with the same formula: Co(MoS2)2 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Co(MoS2)2

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)

12.3992

b (Å)

3.2139

c (Å)

5.9356

α (deg.)

90.000

β (deg.)

114.953

γ (deg.)

90.000

Volume (Å3)

214.454

Density (g/cm3)

5.870

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-624.8 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: Co(MoS2)2

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

0.30 μB/cell

Averaged magnetic moment

0.02 μB/atom

Magnetic polarization, Js = μ0Ms

0.02 T (= 15.9 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 2c 0.000000 0.000000 0.500000 0.13 . .
2 Co 2c 0.500000 0.500000 0.500000 0.13 . .
3 Mo 4i 0.739237 0.000000 0.183693 0.00 . .
4 Mo 4i 0.760763 0.500000 0.816307 0.00 . .
5 Mo 4i 0.239237 0.500000 0.183693 0.00 . .
6 Mo 4i 0.260763 0.000000 0.816307 0.00 . .
7 S 4i 0.867765 0.500000 0.524000 0.00 . .
8 S 4i 0.901760 0.000000 0.071374 0.00 . .
9 S 4i 0.598240 0.500000 0.928626 0.00 . .
10 S 4i 0.632235 0.000000 0.476000 0.00 . .
11 S 4i 0.367765 0.000000 0.524000 0.00 . .
12 S 4i 0.401760 0.500000 0.071374 0.00 . .
13 S 4i 0.098240 0.000000 0.928626 0.00 . .
14 S 4i 0.132235 0.500000 0.476000 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 Co 2c 2 Co 2c 6.40 .
1 Co 2c 3 Mo 4i 2.98 .
1 Co 2c 4 Mo 4i 4.21 .
1 Co 2c 5 Mo 4i 4.21 .
1 Co 2c 6 Mo 4i 2.98 .
1 Co 2c 7 S 4i 2.34 .
1 Co 2c 8 S 4i 2.31 .
1 Co 2c 9 S 4i 4.96 .
1 Co 2c 10 S 4i 4.50 .
1 Co 2c 11 S 4i 4.50 .
1 Co 2c 12 S 4i 4.96 .
1 Co 2c 13 S 4i 2.31 .
1 Co 2c 14 S 4i 2.34 .
2 Co 2c 3 Mo 4i 4.21 .
2 Co 2c 4 Mo 4i 2.98 .
2 Co 2c 5 Mo 4i 2.98 .
2 Co 2c 6 Mo 4i 4.21 .
2 Co 2c 7 S 4i 4.50 .
2 Co 2c 8 S 4i 4.96 .
2 Co 2c 9 S 4i 2.31 .
2 Co 2c 10 S 4i 2.34 .
2 Co 2c 11 S 4i 2.34 .
2 Co 2c 12 S 4i 2.31 .
2 Co 2c 13 S 4i 4.96 .
2 Co 2c 14 S 4i 4.50 .
3 Mo 4i 4 Mo 4i 2.81 .
3 Mo 4i 5 Mo 4i 6.40 .
3 Mo 4i 6 Mo 4i 5.39 .
3 Mo 4i 7 S 4i 2.55 .
3 Mo 4i 8 S 4i 2.37 .
3 Mo 4i 9 S 4i 2.39 .
3 Mo 4i 10 S 4i 2.59 .
3 Mo 4i 11 S 4i 4.62 .
3 Mo 4i 12 S 4i 4.26 .
3 Mo 4i 13 S 4i 4.77 .
3 Mo 4i 14 S 4i 4.71 .
4 Mo 4i 5 Mo 4i 5.39 .
4 Mo 4i 6 Mo 4i 6.40 .
4 Mo 4i 7 S 4i 2.59 .
4 Mo 4i 8 S 4i 2.39 .
4 Mo 4i 9 S 4i 2.37 .
4 Mo 4i 10 S 4i 2.55 .
4 Mo 4i 11 S 4i 4.71 .
4 Mo 4i 12 S 4i 4.77 .
4 Mo 4i 13 S 4i 4.26 .
4 Mo 4i 14 S 4i 4.62 .
5 Mo 4i 6 Mo 4i 2.81 .
5 Mo 4i 7 S 4i 4.62 .
5 Mo 4i 8 S 4i 4.26 .
5 Mo 4i 9 S 4i 4.77 .
5 Mo 4i 10 S 4i 4.71 .
5 Mo 4i 11 S 4i 2.55 .
5 Mo 4i 12 S 4i 2.37 .
5 Mo 4i 13 S 4i 2.39 .
5 Mo 4i 14 S 4i 2.59 .
6 Mo 4i 7 S 4i 4.71 .
6 Mo 4i 8 S 4i 4.77 .
6 Mo 4i 9 S 4i 4.26 .
6 Mo 4i 10 S 4i 4.62 .
6 Mo 4i 11 S 4i 2.59 .
6 Mo 4i 12 S 4i 2.39 .
6 Mo 4i 13 S 4i 2.37 .
6 Mo 4i 14 S 4i 2.55 .
7 S 4i 8 S 4i 3.31 .
7 S 4i 9 S 4i 3.70 .
7 S 4i 10 S 4i 3.24 .
7 S 4i 11 S 4i 6.40 .
7 S 4i 12 S 4i 5.24 .
7 S 4i 13 S 4i 3.28 .
7 S 4i 14 S 4i 3.41 .
8 S 4i 9 S 4i 3.84 .
8 S 4i 10 S 4i 3.70 .
8 S 4i 11 S 4i 5.24 .
8 S 4i 12 S 4i 6.40 .
8 S 4i 13 S 4i 2.90 .
8 S 4i 14 S 4i 3.28 .
9 S 4i 10 S 4i 3.31 .
9 S 4i 11 S 4i 3.28 .
9 S 4i 12 S 4i 2.90 .
9 S 4i 13 S 4i 6.40 .
9 S 4i 14 S 4i 5.24 .
10 S 4i 11 S 4i 3.41 .
10 S 4i 12 S 4i 3.28 .
10 S 4i 13 S 4i 5.24 .
10 S 4i 14 S 4i 6.40 .
11 S 4i 12 S 4i 3.31 .
11 S 4i 13 S 4i 3.70 .
11 S 4i 14 S 4i 3.24 .
12 S 4i 13 S 4i 3.84 .
12 S 4i 14 S 4i 3.70 .
13 S 4i 14 S 4i 3.31 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-7923
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: