Material:

CrS2

ID:

MMD-3707

Explore database:

Compounds with the same formula: CrS2 (6 entries found)
Compounds with the same elements: Cr-S (16 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

CrS2

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.7336

b (Å)

3.3197

c (Å)

10.7119

α (deg.)

90.000

β (deg.)

94.772

γ (deg.)

90.000

Volume (Å3)

203.184

Density (g/cm3)

1.898

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-552.9 meV/atom

Formation energy above hull

42.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrS2

6 entries found

Compounds with the same elements: Cr-S

16 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.07 μB/cell

Averaged magnetic moment

0.68 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 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 Cr 2a 0.000000 0.000000 0.000000 2.15 . .
2 Cr 2a 0.500000 0.500000 -0.000000 2.15 . .
3 S 4i 0.813452 0.500000 0.872058 -0.15 . .
4 S 4i 0.186548 0.500000 0.127942 -0.15 . .
5 S 4i 0.313452 0.000000 0.872058 -0.15 . .
6 S 4i 0.686548 0.000000 0.127942 -0.15 . .
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 Cr 2a 2 Cr 2a 3.31 .
1 Cr 2a 3 S 4i 2.35 .
1 Cr 2a 4 S 4i 2.35 .
1 Cr 2a 5 S 4i 2.35 .
1 Cr 2a 6 S 4i 2.35 .
2 Cr 2a 3 S 4i 2.35 .
2 Cr 2a 4 S 4i 2.35 .
2 Cr 2a 5 S 4i 2.35 .
2 Cr 2a 6 S 4i 2.35 .
3 S 4i 4 S 4i 3.33 .
3 S 4i 5 S 4i 3.31 .
3 S 4i 6 S 4i 3.34 .
4 S 4i 5 S 4i 3.34 .
4 S 4i 6 S 4i 3.31 .
5 S 4i 6 S 4i 3.33 .
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-28910
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: