Material:

Mn(GaS2)2

ID:

MMD-3011

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

tetragonal

Space group number

82

Hermann-Mauguin

I-4

Hall

I -4

Point group

-4

Structure data:

Normalized formula

Mn(GaS2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.5181

b (Å)

5.5181

c (Å)

10.4021

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

316.733

Density (g/cm3)

3.383

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-655.2 meV/atom

Formation energy above hull

0 meV, (stable)

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

10.00 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 2c 0.000000 0.500000 0.250000 4.07 . .
2 Mn 2c 0.500000 0.000000 0.750000 4.07 . .
3 Ga 2d 0.500000 0.000000 0.250000 0.02 . .
4 Ga 2d 0.000000 0.000000 0.000000 0.02 . .
5 Ga 2a 0.000000 0.500000 0.750000 0.02 . .
6 Ga 2a 0.500000 0.500000 0.500000 0.02 . .
7 S 8g 0.739552 0.244335 0.378900 0.04 . .
8 S 8g 0.255665 0.239552 0.121100 0.04 . .
9 S 8g 0.744335 0.760448 0.121100 0.04 . .
10 S 8g 0.260448 0.755665 0.378900 0.04 . .
11 S 8g 0.239552 0.744335 0.878900 0.04 . .
12 S 8g 0.755665 0.739552 0.621100 0.04 . .
13 S 8g 0.244335 0.260448 0.621100 0.04 . .
14 S 8g 0.760448 0.255665 0.878900 0.04 . .
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 2c 2 Mn 2c 6.50 .
1 Mn 2c 3 Ga 2d 3.90 .
1 Mn 2c 4 Ga 2d 3.79 .
1 Mn 2c 5 Ga 2a 5.20 .
1 Mn 2c 6 Ga 2a 3.79 .
1 Mn 2c 7 S 8g 2.42 .
1 Mn 2c 8 S 8g 2.42 .
1 Mn 2c 9 S 8g 2.42 .
1 Mn 2c 10 S 8g 2.42 .
1 Mn 2c 11 S 8g 4.30 .
1 Mn 2c 12 S 8g 4.30 .
1 Mn 2c 13 S 8g 4.30 .
1 Mn 2c 14 S 8g 4.30 .
2 Mn 2c 3 Ga 2d 5.20 .
2 Mn 2c 4 Ga 2d 3.79 .
2 Mn 2c 5 Ga 2a 3.90 .
2 Mn 2c 6 Ga 2a 3.79 .
2 Mn 2c 7 S 8g 4.30 .
2 Mn 2c 8 S 8g 4.30 .
2 Mn 2c 9 S 8g 4.30 .
2 Mn 2c 10 S 8g 4.30 .
2 Mn 2c 11 S 8g 2.42 .
2 Mn 2c 12 S 8g 2.42 .
2 Mn 2c 13 S 8g 2.42 .
2 Mn 2c 14 S 8g 2.42 .
3 Ga 2d 4 Ga 2d 3.79 .
3 Ga 2d 5 Ga 2a 6.50 .
3 Ga 2d 6 Ga 2a 3.79 .
3 Ga 2d 7 S 8g 2.32 .
3 Ga 2d 8 S 8g 2.32 .
3 Ga 2d 9 S 8g 2.32 .
3 Ga 2d 10 S 8g 2.32 .
3 Ga 2d 11 S 8g 4.35 .
3 Ga 2d 12 S 8g 4.35 .
3 Ga 2d 13 S 8g 4.35 .
3 Ga 2d 14 S 8g 4.35 .
4 Ga 2d 5 Ga 2a 3.79 .
4 Ga 2d 6 Ga 2a 6.50 .
4 Ga 2d 7 S 8g 4.41 .
4 Ga 2d 8 S 8g 2.31 .
4 Ga 2d 9 S 8g 2.31 .
4 Ga 2d 10 S 8g 4.41 .
4 Ga 2d 11 S 8g 2.31 .
4 Ga 2d 12 S 8g 4.41 .
4 Ga 2d 13 S 8g 4.41 .
4 Ga 2d 14 S 8g 2.31 .
5 Ga 2a 6 Ga 2a 3.79 .
5 Ga 2a 7 S 8g 4.35 .
5 Ga 2a 8 S 8g 4.35 .
5 Ga 2a 9 S 8g 4.35 .
5 Ga 2a 10 S 8g 4.35 .
5 Ga 2a 11 S 8g 2.32 .
5 Ga 2a 12 S 8g 2.32 .
5 Ga 2a 13 S 8g 2.32 .
5 Ga 2a 14 S 8g 2.32 .
6 Ga 2a 7 S 8g 2.31 .
6 Ga 2a 8 S 8g 4.41 .
6 Ga 2a 9 S 8g 4.41 .
6 Ga 2a 10 S 8g 2.31 .
6 Ga 2a 11 S 8g 4.41 .
6 Ga 2a 12 S 8g 2.31 .
6 Ga 2a 13 S 8g 2.31 .
6 Ga 2a 14 S 8g 4.41 .
7 S 8g 8 S 8g 3.78 .
7 S 8g 9 S 8g 3.78 .
7 S 8g 10 S 8g 3.78 .
7 S 8g 11 S 8g 6.50 .
7 S 8g 12 S 8g 3.72 .
7 S 8g 13 S 8g 3.72 .
7 S 8g 14 S 8g 5.20 .
8 S 8g 9 S 8g 3.78 .
8 S 8g 10 S 8g 3.78 .
8 S 8g 11 S 8g 3.72 .
8 S 8g 12 S 8g 6.50 .
8 S 8g 13 S 8g 5.20 .
8 S 8g 14 S 8g 3.72 .
9 S 8g 10 S 8g 3.78 .
9 S 8g 11 S 8g 3.72 .
9 S 8g 12 S 8g 5.20 .
9 S 8g 13 S 8g 6.50 .
9 S 8g 14 S 8g 3.72 .
10 S 8g 11 S 8g 5.20 .
10 S 8g 12 S 8g 3.72 .
10 S 8g 13 S 8g 3.72 .
10 S 8g 14 S 8g 6.50 .
11 S 8g 12 S 8g 3.78 .
11 S 8g 13 S 8g 3.78 .
11 S 8g 14 S 8g 3.78 .
12 S 8g 13 S 8g 3.78 .
12 S 8g 14 S 8g 3.78 .
13 S 8g 14 S 8g 3.78 .
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-20025
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