Material:

MnS2

ID:

MMD-901

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

orthorhombic

Space group number

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

MnS2

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)

4.6816

b (Å)

5.5529

c (Å)

3.2580

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

84.697

Density (g/cm3)

4.669

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-531.2 meV/atom

Formation energy above hull

37.0 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

1.93 μB/cell

Averaged magnetic moment

0.32 μB/atom

Magnetic polarization, Js = μ0Ms

0.27 T (= 214.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.30 MJ/m3 (= 0.16 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.18 MJ/m3 (= -0.10 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.48 MJ/m3 (= -0.26 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

2.32

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2a 0.500000 0.500000 0.500000 0.98 . .
2 Mn 2a 0.000000 0.000000 0.000000 0.98 . .
3 S 4g 0.500000 0.698138 0.131618 -0.03 . .
4 S 4g 0.500000 0.301862 0.868382 -0.03 . .
5 S 4g 0.000000 0.198138 0.368382 -0.03 . .
6 S 4g 0.000000 0.801862 0.631618 -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 Mn 2a 2 Mn 2a 3.98 .
1 Mn 2a 3 S 4g 1.63 .
1 Mn 2a 4 S 4g 1.63 .
1 Mn 2a 5 S 4g 2.91 .
1 Mn 2a 6 S 4g 2.91 .
2 Mn 2a 3 S 4g 2.91 .
2 Mn 2a 4 S 4g 2.91 .
2 Mn 2a 5 S 4g 1.63 .
2 Mn 2a 6 S 4g 1.63 .
3 S 4g 4 S 4g 2.36 .
3 S 4g 5 S 4g 3.71 .
3 S 4g 6 S 4g 2.91 .
4 S 4g 5 S 4g 2.91 .
4 S 4g 6 S 4g 3.71 .
5 S 4g 6 S 4g 2.36 .
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) = (20, 14, 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-1018804
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: