Material:

CoS2

ID:

MMD-1440

Explore database:

Compounds with the same formula: CoS2 (4 entries found)
Compounds with the same elements: Co-S (12 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

orthorhombic

Space group number

61

Hermann-Mauguin

Pbca

Hall

-P 2ac 2ab

Point group

mmm

Structure data:

Normalized formula

CoS2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.4444

b (Å)

5.5685

c (Å)

5.5395

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

167.940

Density (g/cm3)

4.867

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-365.6 meV/atom

Formation energy above hull

2.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoS2

4 entries found

Compounds with the same elements: Co-S

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.99 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.02 MJ/m3 (= -0.02 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.03 MJ/m3 (= -0.03 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.58

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4a 0.000000 0.500000 0.500000 0.90 . .
2 Co 4a 0.000000 0.000000 0.000000 0.90 . .
3 Co 4a 0.500000 0.000000 0.500000 0.90 . .
4 Co 4a 0.500000 0.500000 0.000000 0.90 . .
5 S 8c 0.386853 0.388735 0.388045 0.03 . .
6 S 8c 0.386853 0.888735 0.111955 0.03 . .
7 S 8c 0.886853 0.611265 0.111955 0.03 . .
8 S 8c 0.113147 0.888735 0.611955 0.03 . .
9 S 8c 0.613147 0.111265 0.888045 0.03 . .
10 S 8c 0.113147 0.388735 0.888045 0.03 . .
11 S 8c 0.886853 0.111265 0.388045 0.03 . .
12 S 8c 0.613147 0.611265 0.611955 0.03 . .
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 4a 2 Co 4a 3.93 .
1 Co 4a 3 Co 4a 3.89 .
1 Co 4a 4 Co 4a 3.88 .
1 Co 4a 5 S 8c 2.28 .
1 Co 4a 6 S 8c 3.71 .
1 Co 4a 7 S 8c 2.32 .
1 Co 4a 8 S 8c 2.33 .
1 Co 4a 9 S 8c 3.71 .
1 Co 4a 10 S 8c 2.32 .
1 Co 4a 11 S 8c 2.33 .
1 Co 4a 12 S 8c 2.28 .
2 Co 4a 3 Co 4a 3.88 .
2 Co 4a 4 Co 4a 3.89 .
2 Co 4a 5 S 8c 3.71 .
2 Co 4a 6 S 8c 2.28 .
2 Co 4a 7 S 8c 2.33 .
2 Co 4a 8 S 8c 2.32 .
2 Co 4a 9 S 8c 2.28 .
2 Co 4a 10 S 8c 2.33 .
2 Co 4a 11 S 8c 2.32 .
2 Co 4a 12 S 8c 3.71 .
3 Co 4a 4 Co 4a 3.93 .
3 Co 4a 5 S 8c 2.33 .
3 Co 4a 6 S 8c 2.32 .
3 Co 4a 7 S 8c 3.71 .
3 Co 4a 8 S 8c 2.28 .
3 Co 4a 9 S 8c 2.32 .
3 Co 4a 10 S 8c 3.71 .
3 Co 4a 11 S 8c 2.28 .
3 Co 4a 12 S 8c 2.33 .
4 Co 4a 5 S 8c 2.32 .
4 Co 4a 6 S 8c 2.33 .
4 Co 4a 7 S 8c 2.28 .
4 Co 4a 8 S 8c 3.71 .
4 Co 4a 9 S 8c 2.33 .
4 Co 4a 10 S 8c 2.28 .
4 Co 4a 11 S 8c 3.71 .
4 Co 4a 12 S 8c 2.32 .
5 S 8c 6 S 8c 3.18 .
5 S 8c 7 S 8c 3.36 .
5 S 8c 8 S 8c 3.39 .
5 S 8c 9 S 8c 3.40 .
5 S 8c 10 S 8c 3.15 .
5 S 8c 11 S 8c 3.13 .
5 S 8c 12 S 8c 2.14 .
6 S 8c 7 S 8c 3.13 .
6 S 8c 8 S 8c 3.15 .
6 S 8c 9 S 8c 2.14 .
6 S 8c 10 S 8c 3.39 .
6 S 8c 11 S 8c 3.36 .
6 S 8c 12 S 8c 3.40 .
7 S 8c 8 S 8c 3.40 .
7 S 8c 9 S 8c 3.39 .
7 S 8c 10 S 8c 2.14 .
7 S 8c 11 S 8c 3.18 .
7 S 8c 12 S 8c 3.15 .
8 S 8c 9 S 8c 3.36 .
8 S 8c 10 S 8c 3.18 .
8 S 8c 11 S 8c 2.14 .
8 S 8c 12 S 8c 3.13 .
9 S 8c 10 S 8c 3.13 .
9 S 8c 11 S 8c 3.15 .
9 S 8c 12 S 8c 3.18 .
10 S 8c 11 S 8c 3.40 .
10 S 8c 12 S 8c 3.36 .
11 S 8c 12 S 8c 3.39 .
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) = (12, 12, 12) 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-850049
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