Material:

Cr3S4

ID:

MMD-3740

Explore database:

Compounds with the same formula: Cr3S4 (2 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

Cr3S4

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)

12.6187

b (Å)

3.4609

c (Å)

6.0723

α (deg.)

90.000

β (deg.)

117.058

γ (deg.)

90.000

Volume (Å3)

236.164

Density (g/cm3)

3.997

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-678.0 meV/atom

Formation energy above hull

1.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3S4

2 entries found

Compounds with the same elements: Cr-S

16 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.76 μB/cell

Averaged magnetic moment

1.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 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 4i 0.264115 0.000000 0.280782 2.74 . .
2 Cr 4i 0.235885 0.500000 0.719218 2.74 . .
3 Cr 4i 0.500000 0.500000 -0.000000 2.84 . .
4 Cr 4i 0.764115 0.500000 0.280782 2.74 . .
5 Cr 2a 0.735885 0.000000 0.719218 2.74 . .
6 Cr 2a 0.000000 0.000000 0.000000 2.84 . .
7 S 4i 0.375329 0.500000 0.552449 -0.07 . .
8 S 4i 0.124671 0.000000 0.447551 -0.07 . .
9 S 4i 0.366107 0.000000 0.020001 -0.04 . .
10 S 4i 0.133893 0.500000 0.979999 -0.04 . .
11 S 4i 0.875329 0.000000 0.552449 -0.07 . .
12 S 4i 0.624671 0.500000 0.447551 -0.07 . .
13 S 4i 0.866107 0.500000 0.020001 -0.04 . .
14 S 4i 0.633893 0.000000 0.979999 -0.04 . .
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 4i 2 Cr 4i 3.33 .
1 Cr 4i 3 Cr 4i 4.37 .
1 Cr 4i 4 Cr 4i 6.54 .
1 Cr 4i 5 Cr 2a 5.30 .
1 Cr 4i 6 Cr 2a 2.97 .
1 Cr 4i 7 S 4i 2.36 .
1 Cr 4i 8 S 4i 2.40 .
1 Cr 4i 9 S 4i 2.45 .
1 Cr 4i 10 S 4i 2.51 .
1 Cr 4i 11 S 4i 4.89 .
1 Cr 4i 12 S 4i 4.53 .
1 Cr 4i 13 S 4i 4.85 .
1 Cr 4i 14 S 4i 4.67 .
2 Cr 4i 3 Cr 4i 2.97 .
2 Cr 4i 4 Cr 4i 5.30 .
2 Cr 4i 5 Cr 2a 6.54 .
2 Cr 4i 6 Cr 2a 4.37 .
2 Cr 4i 7 S 4i 2.40 .
2 Cr 4i 8 S 4i 2.36 .
2 Cr 4i 9 S 4i 2.51 .
2 Cr 4i 10 S 4i 2.45 .
2 Cr 4i 11 S 4i 4.53 .
2 Cr 4i 12 S 4i 4.89 .
2 Cr 4i 13 S 4i 4.67 .
2 Cr 4i 14 S 4i 4.85 .
3 Cr 4i 4 Cr 4i 2.97 .
3 Cr 4i 5 Cr 2a 4.37 .
3 Cr 4i 6 Cr 2a 6.54 .
3 Cr 4i 7 S 4i 2.44 .
3 Cr 4i 8 S 4i 4.71 .
3 Cr 4i 9 S 4i 2.46 .
3 Cr 4i 10 S 4i 4.57 .
3 Cr 4i 11 S 4i 4.71 .
3 Cr 4i 12 S 4i 2.44 .
3 Cr 4i 13 S 4i 4.57 .
3 Cr 4i 14 S 4i 2.46 .
4 Cr 4i 5 Cr 2a 3.33 .
4 Cr 4i 6 Cr 2a 4.37 .
4 Cr 4i 7 S 4i 4.89 .
4 Cr 4i 8 S 4i 4.53 .
4 Cr 4i 9 S 4i 4.85 .
4 Cr 4i 10 S 4i 4.67 .
4 Cr 4i 11 S 4i 2.36 .
4 Cr 4i 12 S 4i 2.40 .
4 Cr 4i 13 S 4i 2.45 .
4 Cr 4i 14 S 4i 2.51 .
5 Cr 2a 6 Cr 2a 2.97 .
5 Cr 2a 7 S 4i 4.53 .
5 Cr 2a 8 S 4i 4.89 .
5 Cr 2a 9 S 4i 4.67 .
5 Cr 2a 10 S 4i 4.85 .
5 Cr 2a 11 S 4i 2.40 .
5 Cr 2a 12 S 4i 2.36 .
5 Cr 2a 13 S 4i 2.51 .
5 Cr 2a 14 S 4i 2.45 .
6 Cr 2a 7 S 4i 4.71 .
6 Cr 2a 8 S 4i 2.44 .
6 Cr 2a 9 S 4i 4.57 .
6 Cr 2a 10 S 4i 2.46 .
6 Cr 2a 11 S 4i 2.44 .
6 Cr 2a 12 S 4i 4.71 .
6 Cr 2a 13 S 4i 2.46 .
6 Cr 2a 14 S 4i 4.57 .
7 S 4i 8 S 4i 3.40 .
7 S 4i 9 S 4i 3.37 .
7 S 4i 10 S 4i 3.42 .
7 S 4i 11 S 4i 6.54 .
7 S 4i 12 S 4i 3.48 .
7 S 4i 13 S 4i 5.52 .
7 S 4i 14 S 4i 3.56 .
8 S 4i 9 S 4i 3.42 .
8 S 4i 10 S 4i 3.37 .
8 S 4i 11 S 4i 3.48 .
8 S 4i 12 S 4i 6.54 .
8 S 4i 13 S 4i 3.56 .
8 S 4i 14 S 4i 5.52 .
9 S 4i 10 S 4i 3.32 .
9 S 4i 11 S 4i 5.52 .
9 S 4i 12 S 4i 3.56 .
9 S 4i 13 S 4i 6.54 .
9 S 4i 14 S 4i 3.50 .
10 S 4i 11 S 4i 3.56 .
10 S 4i 12 S 4i 5.52 .
10 S 4i 13 S 4i 3.50 .
10 S 4i 14 S 4i 6.54 .
11 S 4i 12 S 4i 3.40 .
11 S 4i 13 S 4i 3.37 .
11 S 4i 14 S 4i 3.42 .
12 S 4i 13 S 4i 3.42 .
12 S 4i 14 S 4i 3.37 .
13 S 4i 14 S 4i 3.32 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-964
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