Material:

Mn2Ga5

ID:

MMD-997

Explore database:

Compounds with the same formula: Mn2Ga5 (1 entry 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

tetragonal

Space group number

127

Hermann-Mauguin

P4/mbm

Hall

-P 4 2ab

Point group

4/mmm

Structure data:

Normalized formula

Mn2Ga5

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

3

Structure search

MP

Lattice parameters:

a (Å)

8.9144

b (Å)

8.9144

c (Å)

2.7177

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

215.965

Density (g/cm3)

7.051

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-107.9 meV/atom

Formation energy above hull

34.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn2Ga5

1 entry found

Compounds with the same elements: Mn-Ga

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.15 μB/cell

Averaged magnetic moment

0.65 μB/atom

Magnetic polarization, Js = μ0Ms

0.49 T (= 389.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.22 MJ/m3 (= -1.64 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

2.53

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4h 0.822008 0.677992 0.500000 2.42 . .
2 Mn 4h 0.177992 0.322008 0.500000 2.42 . .
3 Mn 4h 0.322008 0.822008 0.500000 2.42 . .
4 Mn 4h 0.677992 0.177992 0.500000 2.42 . .
5 Ga 8i 0.436842 0.293847 0.000000 -0.05 . .
6 Ga 8i 0.063158 0.793847 0.000000 -0.05 . .
7 Ga 8i 0.293847 0.563158 0.000000 -0.05 . .
8 Ga 8i 0.500000 0.000000 0.000000 -0.05 . .
9 Ga 8i 0.936842 0.206153 0.000000 -0.05 . .
10 Ga 8i 0.793847 0.936842 0.000000 -0.05 . .
11 Ga 8i 0.206153 0.063158 0.000000 -0.05 . .
12 Ga 8i 0.000000 0.500000 0.000000 -0.05 . .
13 Ga 2d 0.706153 0.436842 0.000000 -0.05 . .
14 Ga 2d 0.563158 0.706153 0.000000 -0.05 . .
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 4h 2 Mn 4h 4.49 .
1 Mn 4h 3 Mn 4h 4.64 .
1 Mn 4h 4 Mn 4h 4.64 .
1 Mn 4h 5 Ga 8i 5.04 .
1 Mn 4h 6 Ga 8i 2.74 .
1 Mn 4h 7 Ga 8i 4.54 .
1 Mn 4h 8 Ga 8i 4.28 .
1 Mn 4h 9 Ga 8i 4.54 .
1 Mn 4h 10 Ga 8i 2.69 .
1 Mn 4h 11 Ga 8i 5.04 .
1 Mn 4h 12 Ga 8i 2.62 .
1 Mn 4h 13 Ga 2d 2.74 .
1 Mn 4h 14 Ga 2d 2.69 .
2 Mn 4h 3 Mn 4h 4.64 .
2 Mn 4h 4 Mn 4h 4.64 .
2 Mn 4h 5 Ga 8i 2.69 .
2 Mn 4h 6 Ga 8i 4.54 .
2 Mn 4h 7 Ga 8i 2.74 .
2 Mn 4h 8 Ga 8i 4.28 .
2 Mn 4h 9 Ga 8i 2.74 .
2 Mn 4h 10 Ga 8i 5.04 .
2 Mn 4h 11 Ga 8i 2.69 .
2 Mn 4h 12 Ga 8i 2.62 .
2 Mn 4h 13 Ga 2d 4.54 .
2 Mn 4h 14 Ga 2d 5.04 .
3 Mn 4h 4 Mn 4h 4.49 .
3 Mn 4h 5 Ga 8i 4.54 .
3 Mn 4h 6 Ga 8i 2.69 .
3 Mn 4h 7 Ga 8i 2.69 .
3 Mn 4h 8 Ga 8i 2.62 .
3 Mn 4h 9 Ga 8i 5.04 .
3 Mn 4h 10 Ga 8i 4.54 .
3 Mn 4h 11 Ga 8i 2.74 .
3 Mn 4h 12 Ga 8i 4.28 .
3 Mn 4h 13 Ga 2d 5.04 .
3 Mn 4h 14 Ga 2d 2.74 .
4 Mn 4h 5 Ga 8i 2.74 .
4 Mn 4h 6 Ga 8i 5.04 .
4 Mn 4h 7 Ga 8i 5.04 .
4 Mn 4h 8 Ga 8i 2.62 .
4 Mn 4h 9 Ga 8i 2.69 .
4 Mn 4h 10 Ga 8i 2.74 .
4 Mn 4h 11 Ga 8i 4.54 .
4 Mn 4h 12 Ga 8i 4.28 .
4 Mn 4h 13 Ga 2d 2.69 .
4 Mn 4h 14 Ga 2d 4.54 .
5 Ga 8i 6 Ga 8i 5.56 .
5 Ga 8i 7 Ga 8i 2.72 .
5 Ga 8i 8 Ga 8i 2.68 .
5 Ga 8i 9 Ga 8i 4.53 .
5 Ga 8i 10 Ga 8i 4.50 .
5 Ga 8i 11 Ga 8i 2.91 .
5 Ga 8i 12 Ga 8i 4.31 .
5 Ga 8i 13 Ga 2d 2.72 .
5 Ga 8i 14 Ga 2d 3.84 .
6 Ga 8i 7 Ga 8i 2.91 .
6 Ga 8i 8 Ga 8i 4.31 .
6 Ga 8i 9 Ga 8i 3.84 .
6 Ga 8i 10 Ga 8i 2.72 .
6 Ga 8i 11 Ga 8i 2.72 .
6 Ga 8i 12 Ga 8i 2.68 .
6 Ga 8i 13 Ga 2d 4.50 .
6 Ga 8i 14 Ga 2d 4.53 .
7 Ga 8i 8 Ga 8i 4.31 .
7 Ga 8i 9 Ga 8i 4.50 .
7 Ga 8i 10 Ga 8i 5.56 .
7 Ga 8i 11 Ga 8i 4.53 .
7 Ga 8i 12 Ga 8i 2.68 .
7 Ga 8i 13 Ga 2d 3.84 .
7 Ga 8i 14 Ga 2d 2.72 .
8 Ga 8i 9 Ga 8i 4.31 .
8 Ga 8i 10 Ga 8i 2.68 .
8 Ga 8i 11 Ga 8i 2.68 .
8 Ga 8i 12 Ga 8i 6.30 .
8 Ga 8i 13 Ga 2d 4.31 .
8 Ga 8i 14 Ga 2d 2.68 .
9 Ga 8i 10 Ga 8i 2.72 .
9 Ga 8i 11 Ga 8i 2.72 .
9 Ga 8i 12 Ga 8i 2.68 .
9 Ga 8i 13 Ga 2d 2.91 .
9 Ga 8i 14 Ga 2d 5.56 .
10 Ga 8i 11 Ga 8i 3.84 .
10 Ga 8i 12 Ga 8i 4.31 .
10 Ga 8i 13 Ga 2d 4.53 .
10 Ga 8i 14 Ga 2d 2.91 .
11 Ga 8i 12 Ga 8i 4.31 .
11 Ga 8i 13 Ga 2d 5.56 .
11 Ga 8i 14 Ga 2d 4.50 .
12 Ga 8i 13 Ga 2d 2.68 .
12 Ga 8i 14 Ga 2d 4.31 .
13 Ga 2d 14 Ga 2d 2.72 .
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) = (8, 8, 24) 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-607225
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