Material:

MnVS2

ID:

MMD-2893

Explore database:

Compounds with the same formula: MnVS2 (1 entry found)
Compounds with the same elements: Mn-V-S (1 entry 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

MnVS2

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.6820

b (Å)

3.6820

c (Å)

16.7116

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

196.205

Density (g/cm3)

4.317

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-554.1 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnVS2

1 entry found

Compounds with the same elements: Mn-V-S

1 entry found

Binary compounds in Mn-V system

3 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in V-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.84 μB/cell

Averaged magnetic moment

1.82 μB/atom

Magnetic polarization, Js = μ0Ms

1.30 T (= 1034.5 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 3a 0.000000 0.000000 0.000000 4.11 . .
2 Mn 3a 0.666667 0.333333 0.333333 4.11 . .
3 Mn 3a 0.333333 0.666667 0.666667 4.11 . .
4 V 3b 0.666667 0.333333 0.833333 2.23 . .
5 V 3b 0.333333 0.666667 0.166667 2.23 . .
6 V 3b 0.000000 0.000000 0.500000 2.23 . .
7 S 6c 0.333333 0.666667 0.912719 0.07 . .
8 S 6c 0.000000 0.000000 0.753948 0.07 . .
9 S 6c 0.000000 0.000000 0.246052 0.07 . .
10 S 6c 0.666667 0.333333 0.087281 0.07 . .
11 S 6c 0.666667 0.333333 0.579385 0.07 . .
12 S 6c 0.333333 0.666667 0.420615 0.07 . .
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 3a 2 Mn 3a 5.96 .
1 Mn 3a 3 Mn 3a 5.96 .
1 Mn 3a 4 V 3b 3.50 .
1 Mn 3a 5 V 3b 3.50 .
1 Mn 3a 6 V 3b 8.36 .
1 Mn 3a 7 S 6c 2.58 .
1 Mn 3a 8 S 6c 4.11 .
1 Mn 3a 9 S 6c 4.11 .
1 Mn 3a 10 S 6c 2.58 .
1 Mn 3a 11 S 6c 7.34 .
1 Mn 3a 12 S 6c 7.34 .
2 Mn 3a 3 Mn 3a 5.96 .
2 Mn 3a 4 V 3b 8.36 .
2 Mn 3a 5 V 3b 3.50 .
2 Mn 3a 6 V 3b 3.50 .
2 Mn 3a 7 S 6c 7.34 .
2 Mn 3a 8 S 6c 7.34 .
2 Mn 3a 9 S 6c 2.58 .
2 Mn 3a 10 S 6c 4.11 .
2 Mn 3a 11 S 6c 4.11 .
2 Mn 3a 12 S 6c 2.58 .
3 Mn 3a 4 V 3b 3.50 .
3 Mn 3a 5 V 3b 8.36 .
3 Mn 3a 6 V 3b 3.50 .
3 Mn 3a 7 S 6c 4.11 .
3 Mn 3a 8 S 6c 2.58 .
3 Mn 3a 9 S 6c 7.34 .
3 Mn 3a 10 S 6c 7.34 .
3 Mn 3a 11 S 6c 2.58 .
3 Mn 3a 12 S 6c 4.11 .
4 V 3b 5 V 3b 5.96 .
4 V 3b 6 V 3b 5.96 .
4 V 3b 7 S 6c 2.51 .
4 V 3b 8 S 6c 2.51 .
4 V 3b 9 S 6c 7.22 .
4 V 3b 10 S 6c 4.24 .
4 V 3b 11 S 6c 4.24 .
4 V 3b 12 S 6c 7.22 .
5 V 3b 6 V 3b 5.96 .
5 V 3b 7 S 6c 4.24 .
5 V 3b 8 S 6c 7.22 .
5 V 3b 9 S 6c 2.51 .
5 V 3b 10 S 6c 2.51 .
5 V 3b 11 S 6c 7.22 .
5 V 3b 12 S 6c 4.24 .
6 V 3b 7 S 6c 7.22 .
6 V 3b 8 S 6c 4.24 .
6 V 3b 9 S 6c 4.24 .
6 V 3b 10 S 6c 7.22 .
6 V 3b 11 S 6c 2.51 .
6 V 3b 12 S 6c 2.51 .
7 S 6c 8 S 6c 3.40 .
7 S 6c 9 S 6c 5.96 .
7 S 6c 10 S 6c 3.61 .
7 S 6c 11 S 6c 5.96 .
7 S 6c 12 S 6c 8.22 .
8 S 6c 9 S 6c 8.22 .
8 S 6c 10 S 6c 5.96 .
8 S 6c 11 S 6c 3.61 .
8 S 6c 12 S 6c 5.96 .
9 S 6c 10 S 6c 3.40 .
9 S 6c 11 S 6c 5.96 .
9 S 6c 12 S 6c 3.61 .
10 S 6c 11 S 6c 8.22 .
10 S 6c 12 S 6c 5.96 .
11 S 6c 12 S 6c 3.40 .
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-1221701
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