Material:

Mn(GaS2)2

ID:

MMD-2811

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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

Mn(GaS2)2

The number of formula units per unit cell

3

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

3.7449

b (Å)

3.7449

c (Å)

37.2063

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

451.882

Density (g/cm3)

3.557

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-364.5 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

0.30 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 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 0.234646 0.06 . .
2 Mn 3a 0.666667 0.333333 0.567979 0.08 . .
3 Mn 3a 0.333333 0.666667 0.901312 0.16 . .
4 Ga 3a 0.666667 0.333333 0.332584 0.01 . .
5 Ga 3a 0.666667 0.333333 0.098261 0.00 . .
6 Ga 3a 0.333333 0.666667 0.665917 0.01 . .
7 Ga 3a 0.333333 0.666667 0.431594 0.00 . .
8 Ga 3a 0.000000 0.000000 0.999250 0.01 . .
9 Ga 3a 0.000000 0.000000 0.764927 0.00 . .
10 S 3a 0.666667 0.333333 0.211486 -0.05 . .
11 S 3a 0.000000 0.000000 0.123370 0.00 . .
12 S 3a 0.000000 0.000000 0.300107 0.01 . .
13 S 3a 0.666667 0.333333 0.036881 0.00 . .
14 S 3a 0.333333 0.666667 0.544819 -0.05 . .
15 S 3a 0.666667 0.333333 0.456703 0.00 . .
16 S 3a 0.666667 0.333333 0.633441 0.01 . .
17 S 3a 0.333333 0.666667 0.370214 0.00 . .
18 S 3a 0.000000 0.000000 0.878152 -0.05 . .
19 S 3a 0.333333 0.666667 0.790037 0.00 . .
20 S 3a 0.333333 0.666667 0.966774 0.01 . .
21 S 3a 0.000000 0.000000 0.703547 0.00 . .
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 12.59 .
1 Mn 3a 3 Mn 3a 12.59 .
1 Mn 3a 4 Ga 3a 4.24 .
1 Mn 3a 5 Ga 3a 5.52 .
1 Mn 3a 6 Ga 3a 16.19 .
1 Mn 3a 7 Ga 3a 7.64 .
1 Mn 3a 8 Ga 3a 8.76 .
1 Mn 3a 9 Ga 3a 17.48 .
1 Mn 3a 10 S 3a 2.33 .
1 Mn 3a 11 S 3a 4.14 .
1 Mn 3a 12 S 3a 2.44 .
1 Mn 3a 13 S 3a 7.67 .
1 Mn 3a 14 S 3a 11.74 .
1 Mn 3a 15 S 3a 8.54 .
1 Mn 3a 16 S 3a 14.99 .
1 Mn 3a 17 S 3a 5.49 .
1 Mn 3a 18 S 3a 13.26 .
1 Mn 3a 19 S 3a 16.68 .
1 Mn 3a 20 S 3a 10.20 .
1 Mn 3a 21 S 3a 17.45 .
2 Mn 3a 3 Mn 3a 12.59 .
2 Mn 3a 4 Ga 3a 8.76 .
2 Mn 3a 5 Ga 3a 17.48 .
2 Mn 3a 6 Ga 3a 4.24 .
2 Mn 3a 7 Ga 3a 5.52 .
2 Mn 3a 8 Ga 3a 16.19 .
2 Mn 3a 9 Ga 3a 7.64 .
2 Mn 3a 10 S 3a 13.26 .
2 Mn 3a 11 S 3a 16.68 .
2 Mn 3a 12 S 3a 10.20 .
2 Mn 3a 13 S 3a 17.45 .
2 Mn 3a 14 S 3a 2.33 .
2 Mn 3a 15 S 3a 4.14 .
2 Mn 3a 16 S 3a 2.44 .
2 Mn 3a 17 S 3a 7.67 .
2 Mn 3a 18 S 3a 11.74 .
2 Mn 3a 19 S 3a 8.54 .
2 Mn 3a 20 S 3a 14.99 .
2 Mn 3a 21 S 3a 5.49 .
3 Mn 3a 4 Ga 3a 16.19 .
3 Mn 3a 5 Ga 3a 7.64 .
3 Mn 3a 6 Ga 3a 8.76 .
3 Mn 3a 7 Ga 3a 17.48 .
3 Mn 3a 8 Ga 3a 4.24 .
3 Mn 3a 9 Ga 3a 5.52 .
3 Mn 3a 10 S 3a 11.74 .
3 Mn 3a 11 S 3a 8.54 .
3 Mn 3a 12 S 3a 14.99 .
3 Mn 3a 13 S 3a 5.49 .
3 Mn 3a 14 S 3a 13.26 .
3 Mn 3a 15 S 3a 16.68 .
3 Mn 3a 16 S 3a 10.20 .
3 Mn 3a 17 S 3a 17.45 .
3 Mn 3a 18 S 3a 2.33 .
3 Mn 3a 19 S 3a 4.14 .
3 Mn 3a 20 S 3a 2.44 .
3 Mn 3a 21 S 3a 7.67 .
4 Ga 3a 5 Ga 3a 8.72 .
4 Ga 3a 6 Ga 3a 12.59 .
4 Ga 3a 7 Ga 3a 4.27 .
4 Ga 3a 8 Ga 3a 12.59 .
4 Ga 3a 9 Ga 3a 16.23 .
4 Ga 3a 10 S 3a 4.51 .
4 Ga 3a 11 S 3a 8.08 .
4 Ga 3a 12 S 3a 2.48 .
4 Ga 3a 13 S 3a 11.00 .
4 Ga 3a 14 S 3a 8.19 .
4 Ga 3a 15 S 3a 4.62 .
4 Ga 3a 16 S 3a 11.19 .
4 Ga 3a 17 S 3a 2.58 .
4 Ga 3a 18 S 3a 17.05 .
4 Ga 3a 19 S 3a 17.16 .
4 Ga 3a 20 S 3a 13.78 .
4 Ga 3a 21 S 3a 13.97 .
5 Ga 3a 6 Ga 3a 16.23 .
5 Ga 3a 7 Ga 3a 12.59 .
5 Ga 3a 8 Ga 3a 4.27 .
5 Ga 3a 9 Ga 3a 12.59 .
5 Ga 3a 10 S 3a 4.21 .
5 Ga 3a 11 S 3a 2.36 .
5 Ga 3a 12 S 3a 7.81 .
5 Ga 3a 13 S 3a 2.28 .
5 Ga 3a 14 S 3a 16.75 .
5 Ga 3a 15 S 3a 13.34 .
5 Ga 3a 16 S 3a 17.29 .
5 Ga 3a 17 S 3a 10.35 .
5 Ga 3a 18 S 3a 8.47 .
5 Ga 3a 19 S 3a 11.67 .
5 Ga 3a 20 S 3a 5.35 .
5 Ga 3a 21 S 3a 14.84 .
6 Ga 3a 7 Ga 3a 8.72 .
6 Ga 3a 8 Ga 3a 12.59 .
6 Ga 3a 9 Ga 3a 4.27 .
6 Ga 3a 10 S 3a 17.05 .
6 Ga 3a 11 S 3a 17.16 .
6 Ga 3a 12 S 3a 13.78 .
6 Ga 3a 13 S 3a 13.97 .
6 Ga 3a 14 S 3a 4.51 .
6 Ga 3a 15 S 3a 8.08 .
6 Ga 3a 16 S 3a 2.48 .
6 Ga 3a 17 S 3a 11.00 .
6 Ga 3a 18 S 3a 8.19 .
6 Ga 3a 19 S 3a 4.62 .
6 Ga 3a 20 S 3a 11.19 .
6 Ga 3a 21 S 3a 2.58 .
7 Ga 3a 8 Ga 3a 16.23 .
7 Ga 3a 9 Ga 3a 12.59 .
7 Ga 3a 10 S 3a 8.47 .
7 Ga 3a 11 S 3a 11.67 .
7 Ga 3a 12 S 3a 5.35 .
7 Ga 3a 13 S 3a 14.84 .
7 Ga 3a 14 S 3a 4.21 .
7 Ga 3a 15 S 3a 2.36 .
7 Ga 3a 16 S 3a 7.82 .
7 Ga 3a 17 S 3a 2.28 .
7 Ga 3a 18 S 3a 16.75 .
7 Ga 3a 19 S 3a 13.34 .
7 Ga 3a 20 S 3a 17.29 .
7 Ga 3a 21 S 3a 10.35 .
8 Ga 3a 9 Ga 3a 8.72 .
8 Ga 3a 10 S 3a 8.19 .
8 Ga 3a 11 S 3a 4.62 .
8 Ga 3a 12 S 3a 11.19 .
8 Ga 3a 13 S 3a 2.58 .
8 Ga 3a 14 S 3a 17.05 .
8 Ga 3a 15 S 3a 17.16 .
8 Ga 3a 16 S 3a 13.78 .
8 Ga 3a 17 S 3a 13.97 .
8 Ga 3a 18 S 3a 4.51 .
8 Ga 3a 19 S 3a 8.08 .
8 Ga 3a 20 S 3a 2.48 .
8 Ga 3a 21 S 3a 11.00 .
9 Ga 3a 10 S 3a 16.75 .
9 Ga 3a 11 S 3a 13.34 .
9 Ga 3a 12 S 3a 17.29 .
9 Ga 3a 13 S 3a 10.35 .
9 Ga 3a 14 S 3a 8.47 .
9 Ga 3a 15 S 3a 11.67 .
9 Ga 3a 16 S 3a 5.35 .
9 Ga 3a 17 S 3a 14.84 .
9 Ga 3a 18 S 3a 4.21 .
9 Ga 3a 19 S 3a 2.36 .
9 Ga 3a 20 S 3a 7.82 .
9 Ga 3a 21 S 3a 2.28 .
10 S 3a 11 S 3a 3.93 .
10 S 3a 12 S 3a 3.94 .
10 S 3a 13 S 3a 6.50 .
10 S 3a 14 S 3a 12.59 .
10 S 3a 15 S 3a 9.12 .
10 S 3a 16 S 3a 15.70 .
10 S 3a 17 S 3a 6.29 .
10 S 3a 18 S 3a 12.59 .
10 S 3a 19 S 3a 15.83 .
10 S 3a 20 S 3a 9.36 .
10 S 3a 21 S 3a 18.43 .
11 S 3a 12 S 3a 6.58 .
11 S 3a 13 S 3a 3.88 .
11 S 3a 14 S 3a 15.83 .
11 S 3a 15 S 3a 12.59 .
11 S 3a 16 S 3a 18.36 .
11 S 3a 17 S 3a 9.44 .
11 S 3a 18 S 3a 9.12 .
11 S 3a 19 S 3a 12.59 .
11 S 3a 20 S 3a 6.21 .
11 S 3a 21 S 3a 15.62 .
12 S 3a 13 S 3a 10.03 .
12 S 3a 14 S 3a 9.36 .
12 S 3a 15 S 3a 6.21 .
12 S 3a 16 S 3a 12.59 .
12 S 3a 17 S 3a 3.39 .
12 S 3a 18 S 3a 15.70 .
12 S 3a 19 S 3a 18.36 .
12 S 3a 20 S 3a 12.59 .
12 S 3a 21 S 3a 15.01 .
13 S 3a 14 S 3a 18.44 .
13 S 3a 15 S 3a 15.62 .
13 S 3a 16 S 3a 15.01 .
13 S 3a 17 S 3a 12.59 .
13 S 3a 18 S 3a 6.29 .
13 S 3a 19 S 3a 9.44 .
13 S 3a 20 S 3a 3.39 .
13 S 3a 21 S 3a 12.59 .
14 S 3a 15 S 3a 3.93 .
14 S 3a 16 S 3a 3.94 .
14 S 3a 17 S 3a 6.50 .
14 S 3a 18 S 3a 12.59 .
14 S 3a 19 S 3a 9.12 .
14 S 3a 20 S 3a 15.70 .
14 S 3a 21 S 3a 6.29 .
15 S 3a 16 S 3a 6.58 .
15 S 3a 17 S 3a 3.88 .
15 S 3a 18 S 3a 15.83 .
15 S 3a 19 S 3a 12.59 .
15 S 3a 20 S 3a 18.36 .
15 S 3a 21 S 3a 9.44 .
16 S 3a 17 S 3a 10.03 .
16 S 3a 18 S 3a 9.36 .
16 S 3a 19 S 3a 6.21 .
16 S 3a 20 S 3a 12.59 .
16 S 3a 21 S 3a 3.39 .
17 S 3a 18 S 3a 18.44 .
17 S 3a 19 S 3a 15.62 .
17 S 3a 20 S 3a 15.01 .
17 S 3a 21 S 3a 12.59 .
18 S 3a 19 S 3a 3.93 .
18 S 3a 20 S 3a 3.94 .
18 S 3a 21 S 3a 6.50 .
19 S 3a 20 S 3a 6.58 .
19 S 3a 21 S 3a 3.88 .
20 S 3a 21 S 3a 10.03 .
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-1078110
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