Material:

Mn2SeS

ID:

MMD-2882

Explore database:

Compounds with the same formula: Mn2SeS (1 entry found)
Compounds with the same elements: Mn-Se-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

Mn2SeS

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)

3.4430

b (Å)

3.4430

c (Å)

16.5283

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

169.676

Density (g/cm3)

6.486

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-83.8 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: Mn2SeS

1 entry found

Compounds with the same elements: Mn-Se-S

1 entry found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Se-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.98 μB/cell

Averaged magnetic moment

0.92 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 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 6c 0.000000 0.000000 0.221893 1.71 . .
2 Mn 6c 0.666667 0.333333 0.111441 1.71 . .
3 Mn 6c 0.666667 0.333333 0.555226 1.71 . .
4 Mn 6c 0.333333 0.666667 0.444774 1.71 . .
5 Mn 6c 0.333333 0.666667 0.888559 1.71 . .
6 Mn 6c 0.000000 0.000000 0.778107 1.71 . .
7 Se 3a 0.000000 0.000000 0.000000 -0.07 . .
8 Se 3a 0.666667 0.333333 0.333333 -0.07 . .
9 Se 3a 0.333333 0.666667 0.666667 -0.07 . .
10 S 3b 0.333333 0.666667 0.166667 -0.06 . .
11 S 3b 0.000000 0.000000 0.500000 -0.06 . .
12 S 3b 0.666667 0.333333 0.833333 -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 6c 2 Mn 6c 2.70 .
1 Mn 6c 3 Mn 6c 5.86 .
1 Mn 6c 4 Mn 6c 4.19 .
1 Mn 6c 5 Mn 6c 5.86 .
1 Mn 6c 6 Mn 6c 7.34 .
1 Mn 6c 7 Se 3a 3.67 .
1 Mn 6c 8 Se 3a 2.71 .
1 Mn 6c 9 Se 3a 7.62 .
1 Mn 6c 10 S 3b 2.19 .
1 Mn 6c 11 S 3b 4.60 .
1 Mn 6c 12 S 3b 6.72 .
2 Mn 6c 3 Mn 6c 7.33 .
2 Mn 6c 4 Mn 6c 5.86 .
2 Mn 6c 5 Mn 6c 4.19 .
2 Mn 6c 6 Mn 6c 5.86 .
2 Mn 6c 7 Se 3a 2.71 .
2 Mn 6c 8 Se 3a 3.67 .
2 Mn 6c 9 Se 3a 7.62 .
2 Mn 6c 10 S 3b 2.19 .
2 Mn 6c 11 S 3b 6.72 .
2 Mn 6c 12 S 3b 4.60 .
3 Mn 6c 4 Mn 6c 2.70 .
3 Mn 6c 5 Mn 6c 5.86 .
3 Mn 6c 6 Mn 6c 4.19 .
3 Mn 6c 7 Se 3a 7.62 .
3 Mn 6c 8 Se 3a 3.67 .
3 Mn 6c 9 Se 3a 2.71 .
3 Mn 6c 10 S 3b 6.72 .
3 Mn 6c 11 S 3b 2.19 .
3 Mn 6c 12 S 3b 4.60 .
4 Mn 6c 5 Mn 6c 7.33 .
4 Mn 6c 6 Mn 6c 5.86 .
4 Mn 6c 7 Se 3a 7.62 .
4 Mn 6c 8 Se 3a 2.71 .
4 Mn 6c 9 Se 3a 3.67 .
4 Mn 6c 10 S 3b 4.60 .
4 Mn 6c 11 S 3b 2.19 .
4 Mn 6c 12 S 3b 6.72 .
5 Mn 6c 6 Mn 6c 2.70 .
5 Mn 6c 7 Se 3a 2.71 .
5 Mn 6c 8 Se 3a 7.62 .
5 Mn 6c 9 Se 3a 3.67 .
5 Mn 6c 10 S 3b 4.60 .
5 Mn 6c 11 S 3b 6.72 .
5 Mn 6c 12 S 3b 2.19 .
6 Mn 6c 7 Se 3a 3.67 .
6 Mn 6c 8 Se 3a 7.62 .
6 Mn 6c 9 Se 3a 2.71 .
6 Mn 6c 10 S 3b 6.72 .
6 Mn 6c 11 S 3b 4.60 .
6 Mn 6c 12 S 3b 2.19 .
7 Se 3a 8 Se 3a 5.86 .
7 Se 3a 9 Se 3a 5.86 .
7 Se 3a 10 S 3b 3.40 .
7 Se 3a 11 S 3b 8.26 .
7 Se 3a 12 S 3b 3.40 .
8 Se 3a 9 Se 3a 5.86 .
8 Se 3a 10 S 3b 3.40 .
8 Se 3a 11 S 3b 3.40 .
8 Se 3a 12 S 3b 8.26 .
9 Se 3a 10 S 3b 8.26 .
9 Se 3a 11 S 3b 3.40 .
9 Se 3a 12 S 3b 3.40 .
10 S 3b 11 S 3b 5.86 .
10 S 3b 12 S 3b 5.86 .
11 S 3b 12 S 3b 5.86 .
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-1221540
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