Material:

Mn(GaSe2)2

ID:

MMD-3017

Explore database:

Compounds with the same formula: Mn(GaSe2)2 (2 entries found)
Compounds with the same elements: Mn-Ga-Se (2 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(GaSe2)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)

5.7162

b (Å)

5.7162

c (Å)

10.9715

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

358.492

Density (g/cm3)

4.727

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-550.5 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(GaSe2)2

2 entries found

Compounds with the same elements: Mn-Ga-Se

2 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Ga-Se 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

0.33 T (= 262.6 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 2a 0.000000 0.000000 0.000000 4.14 . .
2 Mn 2a 0.500000 0.500000 0.500000 4.14 . .
3 Ga 2b 0.500000 0.500000 0.000000 0.03 . .
4 Ga 2b 0.500000 0.000000 0.250000 0.02 . .
5 Ga 2d 0.000000 0.000000 0.500000 0.03 . .
6 Ga 2d 0.000000 0.500000 0.750000 0.02 . .
7 Se 8g 0.752944 0.266448 0.133945 0.03 . .
8 Se 8g 0.766448 0.747056 0.366055 0.03 . .
9 Se 8g 0.233552 0.252944 0.366055 0.03 . .
10 Se 8g 0.247056 0.733552 0.133945 0.03 . .
11 Se 8g 0.252944 0.766448 0.633945 0.03 . .
12 Se 8g 0.266448 0.247056 0.866055 0.03 . .
13 Se 8g 0.733552 0.752944 0.866055 0.03 . .
14 Se 8g 0.747056 0.233552 0.633945 0.03 . .
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 2a 2 Mn 2a 6.81 .
1 Mn 2a 3 Ga 2b 4.04 .
1 Mn 2a 4 Ga 2b 3.96 .
1 Mn 2a 5 Ga 2d 5.49 .
1 Mn 2a 6 Ga 2d 3.96 .
1 Mn 2a 7 Se 8g 2.54 .
1 Mn 2a 8 Se 8g 4.47 .
1 Mn 2a 9 Se 8g 4.47 .
1 Mn 2a 10 Se 8g 2.54 .
1 Mn 2a 11 Se 8g 4.47 .
1 Mn 2a 12 Se 8g 2.54 .
1 Mn 2a 13 Se 8g 2.54 .
1 Mn 2a 14 Se 8g 4.47 .
2 Mn 2a 3 Ga 2b 5.49 .
2 Mn 2a 4 Ga 2b 3.96 .
2 Mn 2a 5 Ga 2d 4.04 .
2 Mn 2a 6 Ga 2d 3.96 .
2 Mn 2a 7 Se 8g 4.47 .
2 Mn 2a 8 Se 8g 2.54 .
2 Mn 2a 9 Se 8g 2.54 .
2 Mn 2a 10 Se 8g 4.47 .
2 Mn 2a 11 Se 8g 2.54 .
2 Mn 2a 12 Se 8g 4.47 .
2 Mn 2a 13 Se 8g 4.47 .
2 Mn 2a 14 Se 8g 2.54 .
3 Ga 2b 4 Ga 2b 3.96 .
3 Ga 2b 5 Ga 2d 6.81 .
3 Ga 2b 6 Ga 2d 3.96 .
3 Ga 2b 7 Se 8g 2.46 .
3 Ga 2b 8 Se 8g 4.52 .
3 Ga 2b 9 Se 8g 4.52 .
3 Ga 2b 10 Se 8g 2.46 .
3 Ga 2b 11 Se 8g 4.52 .
3 Ga 2b 12 Se 8g 2.46 .
3 Ga 2b 13 Se 8g 2.46 .
3 Ga 2b 14 Se 8g 4.52 .
4 Ga 2b 5 Ga 2d 3.96 .
4 Ga 2b 6 Ga 2d 6.81 .
4 Ga 2b 7 Se 8g 2.46 .
4 Ga 2b 8 Se 8g 2.46 .
4 Ga 2b 9 Se 8g 2.46 .
4 Ga 2b 10 Se 8g 2.46 .
4 Ga 2b 11 Se 8g 4.64 .
4 Ga 2b 12 Se 8g 4.64 .
4 Ga 2b 13 Se 8g 4.64 .
4 Ga 2b 14 Se 8g 4.64 .
5 Ga 2d 6 Ga 2d 3.96 .
5 Ga 2d 7 Se 8g 4.52 .
5 Ga 2d 8 Se 8g 2.46 .
5 Ga 2d 9 Se 8g 2.46 .
5 Ga 2d 10 Se 8g 4.52 .
5 Ga 2d 11 Se 8g 2.46 .
5 Ga 2d 12 Se 8g 4.52 .
5 Ga 2d 13 Se 8g 4.52 .
5 Ga 2d 14 Se 8g 2.46 .
6 Ga 2d 7 Se 8g 4.64 .
6 Ga 2d 8 Se 8g 4.64 .
6 Ga 2d 9 Se 8g 4.64 .
6 Ga 2d 10 Se 8g 4.64 .
6 Ga 2d 11 Se 8g 2.46 .
6 Ga 2d 12 Se 8g 2.46 .
6 Ga 2d 13 Se 8g 2.46 .
6 Ga 2d 14 Se 8g 2.46 .
7 Se 8g 8 Se 8g 3.75 .
7 Se 8g 9 Se 8g 3.75 .
7 Se 8g 10 Se 8g 3.89 .
7 Se 8g 11 Se 8g 6.81 .
7 Se 8g 12 Se 8g 4.05 .
7 Se 8g 13 Se 8g 4.05 .
7 Se 8g 14 Se 8g 5.49 .
8 Se 8g 9 Se 8g 3.89 .
8 Se 8g 10 Se 8g 3.75 .
8 Se 8g 11 Se 8g 4.05 .
8 Se 8g 12 Se 8g 6.81 .
8 Se 8g 13 Se 8g 5.49 .
8 Se 8g 14 Se 8g 4.05 .
9 Se 8g 10 Se 8g 3.75 .
9 Se 8g 11 Se 8g 4.05 .
9 Se 8g 12 Se 8g 5.49 .
9 Se 8g 13 Se 8g 6.81 .
9 Se 8g 14 Se 8g 4.05 .
10 Se 8g 11 Se 8g 5.49 .
10 Se 8g 12 Se 8g 4.05 .
10 Se 8g 13 Se 8g 4.05 .
10 Se 8g 14 Se 8g 6.81 .
11 Se 8g 12 Se 8g 3.75 .
11 Se 8g 13 Se 8g 3.75 .
11 Se 8g 14 Se 8g 3.89 .
12 Se 8g 13 Se 8g 3.89 .
12 Se 8g 14 Se 8g 3.75 .
13 Se 8g 14 Se 8g 3.75 .
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-20261
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