Material:

Mn3Ga

ID:

MMD-949

Explore database:

Compounds with the same formula: Mn3Ga (5 entries found)
Compounds with the same elements: Mn-Ga (13 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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Mn3Ga

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)

2.6074

b (Å)

2.6074

c (Å)

24.7181

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

145.533

Density (g/cm3)

8.028

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

116.2 meV/atom

Formation energy above hull

170.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn3Ga

5 entries found

Compounds with the same elements: Mn-Ga

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.15 μB/cell

Averaged magnetic moment

0.35 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.85 MJ/m3 (= 0.77 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

3.12

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 6c 0.333333 0.666667 0.913312 1.40 . .
2 Mn 6c 0.666667 0.333333 0.833333 -1.43 . .
3 Mn 6c 0.000000 0.000000 0.753355 1.40 . .
4 Mn 6c 0.000000 0.000000 0.246645 1.40 . .
5 Mn 6c 0.333333 0.666667 0.166667 -1.43 . .
6 Mn 6c 0.666667 0.333333 0.086688 1.40 . .
7 Mn 3b 0.666667 0.333333 0.579979 1.40 . .
8 Mn 3b 0.000000 0.000000 0.500000 -1.43 . .
9 Mn 3b 0.333333 0.666667 0.420021 1.40 . .
10 Ga 3a 0.000000 0.000000 0.000000 -0.03 . .
11 Ga 3a 0.666667 0.333333 0.333333 -0.03 . .
12 Ga 3a 0.333333 0.666667 0.666667 -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 6c 2 Mn 6c 2.48 .
1 Mn 6c 3 Mn 6c 4.23 .
1 Mn 6c 4 Mn 6c 8.38 .
1 Mn 6c 5 Mn 6c 6.26 .
1 Mn 6c 6 Mn 6c 4.54 .
1 Mn 6c 7 Mn 3b 8.38 .
1 Mn 6c 8 Mn 3b 10.33 .
1 Mn 6c 9 Mn 3b 12.19 .
1 Mn 6c 10 Ga 3a 2.62 .
1 Mn 6c 11 Ga 3a 10.49 .
1 Mn 6c 12 Ga 3a 6.10 .
2 Mn 6c 3 Mn 6c 2.48 .
2 Mn 6c 4 Mn 6c 10.33 .
2 Mn 6c 5 Mn 6c 8.38 .
2 Mn 6c 6 Mn 6c 6.26 .
2 Mn 6c 7 Mn 3b 6.26 .
2 Mn 6c 8 Mn 3b 8.38 .
2 Mn 6c 9 Mn 3b 10.33 .
2 Mn 6c 10 Ga 3a 4.39 .
2 Mn 6c 11 Ga 3a 12.36 .
2 Mn 6c 12 Ga 3a 4.39 .
3 Mn 6c 4 Mn 6c 12.19 .
3 Mn 6c 5 Mn 6c 10.33 .
3 Mn 6c 6 Mn 6c 8.38 .
3 Mn 6c 7 Mn 3b 4.54 .
3 Mn 6c 8 Mn 3b 6.26 .
3 Mn 6c 9 Mn 3b 8.38 .
3 Mn 6c 10 Ga 3a 6.10 .
3 Mn 6c 11 Ga 3a 10.49 .
3 Mn 6c 12 Ga 3a 2.62 .
4 Mn 6c 5 Mn 6c 2.48 .
4 Mn 6c 6 Mn 6c 4.23 .
4 Mn 6c 7 Mn 3b 8.38 .
4 Mn 6c 8 Mn 3b 6.26 .
4 Mn 6c 9 Mn 3b 4.54 .
4 Mn 6c 10 Ga 3a 6.10 .
4 Mn 6c 11 Ga 3a 2.62 .
4 Mn 6c 12 Ga 3a 10.49 .
5 Mn 6c 6 Mn 6c 2.48 .
5 Mn 6c 7 Mn 3b 10.33 .
5 Mn 6c 8 Mn 3b 8.38 .
5 Mn 6c 9 Mn 3b 6.26 .
5 Mn 6c 10 Ga 3a 4.39 .
5 Mn 6c 11 Ga 3a 4.39 .
5 Mn 6c 12 Ga 3a 12.36 .
6 Mn 6c 7 Mn 3b 12.19 .
6 Mn 6c 8 Mn 3b 10.33 .
6 Mn 6c 9 Mn 3b 8.38 .
6 Mn 6c 10 Ga 3a 2.62 .
6 Mn 6c 11 Ga 3a 6.10 .
6 Mn 6c 12 Ga 3a 10.49 .
7 Mn 3b 8 Mn 3b 2.48 .
7 Mn 3b 9 Mn 3b 4.23 .
7 Mn 3b 10 Ga 3a 10.49 .
7 Mn 3b 11 Ga 3a 6.10 .
7 Mn 3b 12 Ga 3a 2.62 .
8 Mn 3b 9 Mn 3b 2.48 .
8 Mn 3b 10 Ga 3a 12.36 .
8 Mn 3b 11 Ga 3a 4.39 .
8 Mn 3b 12 Ga 3a 4.39 .
9 Mn 3b 10 Ga 3a 10.49 .
9 Mn 3b 11 Ga 3a 2.62 .
9 Mn 3b 12 Ga 3a 6.10 .
10 Ga 3a 11 Ga 3a 8.38 .
10 Ga 3a 12 Ga 3a 8.38 .
11 Ga 3a 12 Ga 3a 8.38 .
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) = (28, 28, 2) 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-1221851
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