Material:

Mn(GaS2)2

ID:

MMD-2915

Explore database:

Compounds with the same formula: Mn(GaS2)2 (5 entries found)
Compounds with the same elements: Mn-Ga-S (6 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

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn(GaS2)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

6.2370

b (Å)

3.7096

c (Å)

6.7784

α (deg.)

90.000

β (deg.)

90.332

γ (deg.)

90.000

Volume (Å3)

156.827

Density (g/cm3)

3.416

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-599.8 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: Mn(GaS2)2

5 entries found

Compounds with the same elements: Mn-Ga-S

6 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Ga-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.00 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 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 1a 0.367017 0.000000 0.652510 4.06 . .
2 Ga 1b 0.901603 0.500000 0.851202 0.02 . .
3 Ga 1b 0.354356 0.500000 0.168727 0.02 . .
4 S 1a 0.983447 0.000000 0.656303 0.03 . .
5 S 1a 0.507831 0.000000 0.324593 0.04 . .
6 S 1b 0.512963 0.500000 0.846913 0.07 . .
7 S 1b 0.997783 0.500000 0.165751 0.01 . .
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 1a 2 Ga 1b 3.70 .
1 Mn 1a 3 Ga 1b 3.77 .
1 Mn 1a 4 S 1a 2.39 .
1 Mn 1a 5 S 1a 2.39 .
1 Mn 1a 6 S 1b 2.45 .
1 Mn 1a 7 S 1b 4.42 .
2 Ga 1b 3 Ga 1b 3.54 .
2 Ga 1b 4 S 1a 2.34 .
2 Ga 1b 5 S 1a 4.46 .
2 Ga 1b 6 S 1b 2.42 .
2 Ga 1b 7 S 1b 2.21 .
3 Ga 1b 4 S 1a 4.45 .
3 Ga 1b 5 S 1a 2.34 .
3 Ga 1b 6 S 1b 2.40 .
3 Ga 1b 7 S 1b 2.22 .
4 S 1a 5 S 1a 3.71 .
4 S 1a 6 S 1b 3.71 .
4 S 1a 7 S 1b 3.81 .
5 S 1a 6 S 1b 3.73 .
5 S 1a 7 S 1b 3.74 .
6 S 1b 7 S 1b 3.71 .
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-1221975
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