Material:

Mn2GaCu3

ID:

MMD-2909

Explore database:

Compounds with the same formula: Mn2GaCu3 (2 entries found)
Compounds with the same elements: Mn-Ga-Cu (3 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

Mn2GaCu3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.8644

b (Å)

4.8644

c (Å)

11.8819

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

243.490

Density (g/cm3)

7.575

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

84.8 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: Mn2GaCu3

2 entries found

Compounds with the same elements: Mn-Ga-Cu

3 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Ga-Cu system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

22.67 μB/cell

Averaged magnetic moment

1.26 μB/atom

Magnetic polarization, Js = μ0Ms

1.09 T (= 867.4 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 6c 0.666667 0.333333 0.958464 3.74 . .
2 Mn 6c 0.666667 0.333333 0.708203 3.74 . .
3 Mn 6c 0.333333 0.666667 0.291797 3.74 . .
4 Mn 6c 0.333333 0.666667 0.041536 3.74 . .
5 Mn 6c 0.000000 0.000000 0.625131 3.74 . .
6 Mn 6c 0.000000 0.000000 0.374869 3.74 . .
7 Ga 3a 0.666667 0.333333 0.333333 -0.05 . .
8 Ga 3a 0.333333 0.666667 0.666667 -0.05 . .
9 Ga 3a 0.000000 0.000000 0.000000 -0.05 . .
10 Cu 9d 0.333333 0.166667 0.166667 0.05 . .
11 Cu 9d 0.833333 0.166667 0.166667 0.05 . .
12 Cu 9d 0.833333 0.666667 0.166667 0.05 . .
13 Cu 9d -0.000000 0.500000 0.500000 0.05 . .
14 Cu 9d 0.500000 0.500000 0.500000 0.05 . .
15 Cu 9d 0.500000 0.000000 0.500000 0.05 . .
16 Cu 9d 0.666667 0.833333 0.833333 0.05 . .
17 Cu 9d 0.166667 0.833333 0.833333 0.05 . .
18 Cu 9d 0.166667 0.333333 0.833333 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 6c 2 Mn 6c 2.97 .
1 Mn 6c 3 Mn 6c 4.86 .
1 Mn 6c 4 Mn 6c 2.98 .
1 Mn 6c 5 Mn 6c 4.86 .
1 Mn 6c 6 Mn 6c 5.69 .
1 Mn 6c 7 Ga 3a 4.45 .
1 Mn 6c 8 Ga 3a 4.46 .
1 Mn 6c 9 Ga 3a 2.85 .
1 Mn 6c 10 Cu 9d 2.84 .
1 Mn 6c 11 Cu 9d 2.84 .
1 Mn 6c 12 Cu 9d 2.84 .
1 Mn 6c 13 Cu 9d 5.63 .
1 Mn 6c 14 Cu 9d 5.63 .
1 Mn 6c 15 Cu 9d 5.63 .
1 Mn 6c 16 Cu 9d 2.85 .
1 Mn 6c 17 Cu 9d 2.85 .
1 Mn 6c 18 Cu 9d 2.85 .
2 Mn 6c 3 Mn 6c 5.69 .
2 Mn 6c 4 Mn 6c 4.86 .
2 Mn 6c 5 Mn 6c 2.98 .
2 Mn 6c 6 Mn 6c 4.86 .
2 Mn 6c 7 Ga 3a 4.45 .
2 Mn 6c 8 Ga 3a 2.85 .
2 Mn 6c 9 Ga 3a 4.46 .
2 Mn 6c 10 Cu 9d 5.63 .
2 Mn 6c 11 Cu 9d 5.63 .
2 Mn 6c 12 Cu 9d 5.63 .
2 Mn 6c 13 Cu 9d 2.84 .
2 Mn 6c 14 Cu 9d 2.84 .
2 Mn 6c 15 Cu 9d 2.84 .
2 Mn 6c 16 Cu 9d 2.85 .
2 Mn 6c 17 Cu 9d 2.85 .
2 Mn 6c 18 Cu 9d 2.85 .
3 Mn 6c 4 Mn 6c 2.97 .
3 Mn 6c 5 Mn 6c 4.86 .
3 Mn 6c 6 Mn 6c 2.98 .
3 Mn 6c 7 Ga 3a 2.85 .
3 Mn 6c 8 Ga 3a 4.45 .
3 Mn 6c 9 Ga 3a 4.46 .
3 Mn 6c 10 Cu 9d 2.85 .
3 Mn 6c 11 Cu 9d 2.85 .
3 Mn 6c 12 Cu 9d 2.85 .
3 Mn 6c 13 Cu 9d 2.84 .
3 Mn 6c 14 Cu 9d 2.84 .
3 Mn 6c 15 Cu 9d 2.84 .
3 Mn 6c 16 Cu 9d 5.63 .
3 Mn 6c 17 Cu 9d 5.63 .
3 Mn 6c 18 Cu 9d 5.63 .
4 Mn 6c 5 Mn 6c 5.69 .
4 Mn 6c 6 Mn 6c 4.86 .
4 Mn 6c 7 Ga 3a 4.46 .
4 Mn 6c 8 Ga 3a 4.45 .
4 Mn 6c 9 Ga 3a 2.85 .
4 Mn 6c 10 Cu 9d 2.85 .
4 Mn 6c 11 Cu 9d 2.85 .
4 Mn 6c 12 Cu 9d 2.85 .
4 Mn 6c 13 Cu 9d 5.63 .
4 Mn 6c 14 Cu 9d 5.63 .
4 Mn 6c 15 Cu 9d 5.63 .
4 Mn 6c 16 Cu 9d 2.84 .
4 Mn 6c 17 Cu 9d 2.84 .
4 Mn 6c 18 Cu 9d 2.84 .
5 Mn 6c 6 Mn 6c 2.97 .
5 Mn 6c 7 Ga 3a 4.46 .
5 Mn 6c 8 Ga 3a 2.85 .
5 Mn 6c 9 Ga 3a 4.45 .
5 Mn 6c 10 Cu 9d 5.63 .
5 Mn 6c 11 Cu 9d 5.63 .
5 Mn 6c 12 Cu 9d 5.63 .
5 Mn 6c 13 Cu 9d 2.85 .
5 Mn 6c 14 Cu 9d 2.85 .
5 Mn 6c 15 Cu 9d 2.85 .
5 Mn 6c 16 Cu 9d 2.84 .
5 Mn 6c 17 Cu 9d 2.84 .
5 Mn 6c 18 Cu 9d 2.84 .
6 Mn 6c 7 Ga 3a 2.85 .
6 Mn 6c 8 Ga 3a 4.46 .
6 Mn 6c 9 Ga 3a 4.45 .
6 Mn 6c 10 Cu 9d 2.84 .
6 Mn 6c 11 Cu 9d 2.84 .
6 Mn 6c 12 Cu 9d 2.84 .
6 Mn 6c 13 Cu 9d 2.85 .
6 Mn 6c 14 Cu 9d 2.85 .
6 Mn 6c 15 Cu 9d 2.85 .
6 Mn 6c 16 Cu 9d 5.63 .
6 Mn 6c 17 Cu 9d 5.63 .
6 Mn 6c 18 Cu 9d 5.63 .
7 Ga 3a 8 Ga 3a 4.86 .
7 Ga 3a 9 Ga 3a 4.86 .
7 Ga 3a 10 Cu 9d 2.43 .
7 Ga 3a 11 Cu 9d 2.43 .
7 Ga 3a 12 Cu 9d 2.43 .
7 Ga 3a 13 Cu 9d 2.43 .
7 Ga 3a 14 Cu 9d 2.43 .
7 Ga 3a 15 Cu 9d 2.43 .
7 Ga 3a 16 Cu 9d 6.42 .
7 Ga 3a 17 Cu 9d 6.42 .
7 Ga 3a 18 Cu 9d 6.42 .
8 Ga 3a 9 Ga 3a 4.86 .
8 Ga 3a 10 Cu 9d 6.42 .
8 Ga 3a 11 Cu 9d 6.42 .
8 Ga 3a 12 Cu 9d 6.42 .
8 Ga 3a 13 Cu 9d 2.43 .
8 Ga 3a 14 Cu 9d 2.43 .
8 Ga 3a 15 Cu 9d 2.43 .
8 Ga 3a 16 Cu 9d 2.43 .
8 Ga 3a 17 Cu 9d 2.43 .
8 Ga 3a 18 Cu 9d 2.43 .
9 Ga 3a 10 Cu 9d 2.43 .
9 Ga 3a 11 Cu 9d 2.43 .
9 Ga 3a 12 Cu 9d 2.43 .
9 Ga 3a 13 Cu 9d 6.42 .
9 Ga 3a 14 Cu 9d 6.42 .
9 Ga 3a 15 Cu 9d 6.42 .
9 Ga 3a 16 Cu 9d 2.43 .
9 Ga 3a 17 Cu 9d 2.43 .
9 Ga 3a 18 Cu 9d 2.43 .
10 Cu 9d 11 Cu 9d 2.43 .
10 Cu 9d 12 Cu 9d 2.43 .
10 Cu 9d 13 Cu 9d 4.86 .
10 Cu 9d 14 Cu 9d 4.20 .
10 Cu 9d 15 Cu 9d 4.20 .
10 Cu 9d 16 Cu 9d 4.86 .
10 Cu 9d 17 Cu 9d 4.20 .
10 Cu 9d 18 Cu 9d 4.20 .
11 Cu 9d 12 Cu 9d 2.43 .
11 Cu 9d 13 Cu 9d 4.20 .
11 Cu 9d 14 Cu 9d 4.86 .
11 Cu 9d 15 Cu 9d 4.20 .
11 Cu 9d 16 Cu 9d 4.20 .
11 Cu 9d 17 Cu 9d 4.86 .
11 Cu 9d 18 Cu 9d 4.20 .
12 Cu 9d 13 Cu 9d 4.20 .
12 Cu 9d 14 Cu 9d 4.20 .
12 Cu 9d 15 Cu 9d 4.86 .
12 Cu 9d 16 Cu 9d 4.20 .
12 Cu 9d 17 Cu 9d 4.20 .
12 Cu 9d 18 Cu 9d 4.86 .
13 Cu 9d 14 Cu 9d 2.43 .
13 Cu 9d 15 Cu 9d 2.43 .
13 Cu 9d 16 Cu 9d 4.86 .
13 Cu 9d 17 Cu 9d 4.20 .
13 Cu 9d 18 Cu 9d 4.20 .
14 Cu 9d 15 Cu 9d 2.43 .
14 Cu 9d 16 Cu 9d 4.20 .
14 Cu 9d 17 Cu 9d 4.86 .
14 Cu 9d 18 Cu 9d 4.20 .
15 Cu 9d 16 Cu 9d 4.20 .
15 Cu 9d 17 Cu 9d 4.20 .
15 Cu 9d 18 Cu 9d 4.86 .
16 Cu 9d 17 Cu 9d 2.43 .
16 Cu 9d 18 Cu 9d 2.43 .
17 Cu 9d 18 Cu 9d 2.43 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1221894
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