Material:

MnS2

ID:

MMD-956

Explore database:

Compounds with the same formula: MnS2 (6 entries found)
Compounds with the same elements: Mn-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

cubic

Space group number

205

Hermann-Mauguin

Pa-3

Hall

-P 2ac 2ab 3

Point group

m-3

Structure data:

Normalized formula

MnS2

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)

5.9982

b (Å)

5.9982

c (Å)

5.9982

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

215.808

Density (g/cm3)

3.665

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-97.1 meV/atom

Formation energy above hull

471.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnS2

6 entries found

Compounds with the same elements: Mn-S

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.52 μB/cell

Averaged magnetic moment

0.38 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 Mn 4a 0.000000 0.500000 0.500000 1.24 . .
2 Mn 4a 0.500000 0.500000 0.000000 1.24 . .
3 Mn 4a 0.000000 0.000000 0.000000 1.24 . .
4 Mn 4a 0.500000 0.000000 0.500000 1.24 . .
5 S 8c 0.601415 0.601415 0.601415 -0.06 . .
6 S 8c 0.898585 0.398585 0.101415 -0.06 . .
7 S 8c 0.398585 0.398585 0.398585 -0.06 . .
8 S 8c 0.898585 0.101415 0.601415 -0.06 . .
9 S 8c 0.398585 0.101415 0.898585 -0.06 . .
10 S 8c 0.601415 0.898585 0.101415 -0.06 . .
11 S 8c 0.101415 0.898585 0.398585 -0.06 . .
12 S 8c 0.101415 0.601415 0.898585 -0.06 . .
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 Mn 4a 2 Mn 4a 4.24 .
1 Mn 4a 3 Mn 4a 4.24 .
1 Mn 4a 4 Mn 4a 4.24 .
1 Mn 4a 5 S 8c 2.54 .
1 Mn 4a 6 S 8c 2.54 .
1 Mn 4a 7 S 8c 2.54 .
1 Mn 4a 8 S 8c 2.54 .
1 Mn 4a 9 S 8c 4.14 .
1 Mn 4a 10 S 8c 4.14 .
1 Mn 4a 11 S 8c 2.54 .
1 Mn 4a 12 S 8c 2.54 .
2 Mn 4a 3 Mn 4a 4.24 .
2 Mn 4a 4 Mn 4a 4.24 .
2 Mn 4a 5 S 8c 2.54 .
2 Mn 4a 6 S 8c 2.54 .
2 Mn 4a 7 S 8c 2.54 .
2 Mn 4a 8 S 8c 4.14 .
2 Mn 4a 9 S 8c 2.54 .
2 Mn 4a 10 S 8c 2.54 .
2 Mn 4a 11 S 8c 4.14 .
2 Mn 4a 12 S 8c 2.54 .
3 Mn 4a 4 Mn 4a 4.24 .
3 Mn 4a 5 S 8c 4.14 .
3 Mn 4a 6 S 8c 2.54 .
3 Mn 4a 7 S 8c 4.14 .
3 Mn 4a 8 S 8c 2.54 .
3 Mn 4a 9 S 8c 2.54 .
3 Mn 4a 10 S 8c 2.54 .
3 Mn 4a 11 S 8c 2.54 .
3 Mn 4a 12 S 8c 2.54 .
4 Mn 4a 5 S 8c 2.54 .
4 Mn 4a 6 S 8c 4.14 .
4 Mn 4a 7 S 8c 2.54 .
4 Mn 4a 8 S 8c 2.54 .
4 Mn 4a 9 S 8c 2.54 .
4 Mn 4a 10 S 8c 2.54 .
4 Mn 4a 11 S 8c 2.54 .
4 Mn 4a 12 S 8c 4.14 .
5 S 8c 6 S 8c 3.69 .
5 S 8c 7 S 8c 2.11 .
5 S 8c 8 S 8c 3.49 .
5 S 8c 9 S 8c 3.69 .
5 S 8c 10 S 8c 3.49 .
5 S 8c 11 S 8c 3.69 .
5 S 8c 12 S 8c 3.49 .
6 S 8c 7 S 8c 3.49 .
6 S 8c 8 S 8c 3.49 .
6 S 8c 9 S 8c 3.69 .
6 S 8c 10 S 8c 3.49 .
6 S 8c 11 S 8c 3.69 .
6 S 8c 12 S 8c 2.11 .
7 S 8c 8 S 8c 3.69 .
7 S 8c 9 S 8c 3.49 .
7 S 8c 10 S 8c 3.69 .
7 S 8c 11 S 8c 3.49 .
7 S 8c 12 S 8c 3.69 .
8 S 8c 9 S 8c 3.49 .
8 S 8c 10 S 8c 3.69 .
8 S 8c 11 S 8c 2.11 .
8 S 8c 12 S 8c 3.69 .
9 S 8c 10 S 8c 2.11 .
9 S 8c 11 S 8c 3.69 .
9 S 8c 12 S 8c 3.49 .
10 S 8c 11 S 8c 3.49 .
10 S 8c 12 S 8c 3.69 .
11 S 8c 12 S 8c 3.49 .
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-1455
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