Material:

Mn2GaCu3

ID:

MMD-2920

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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Mn2GaCu3

The number of formula units per unit cell

2

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)

4.8982

b (Å)

4.8982

c (Å)

7.8736

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

163.599

Density (g/cm3)

7.516

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

75.2 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

15.31 μB/cell

Averaged magnetic moment

1.28 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 4f 0.333333 0.666667 0.437970 3.77 . .
2 Mn 4f 0.666667 0.333333 0.562030 3.77 . .
3 Mn 4f 0.666667 0.333333 0.937970 3.77 . .
4 Mn 4f 0.333333 0.666667 0.062030 3.77 . .
5 Ga 2a 0.000000 0.000000 0.500000 -0.06 . .
6 Ga 2a 0.000000 0.000000 0.000000 -0.06 . .
7 Cu 6h 0.828622 0.171378 0.250000 0.05 . .
8 Cu 6h 0.828622 0.657245 0.250000 0.05 . .
9 Cu 6h 0.342755 0.171378 0.250000 0.05 . .
10 Cu 6h 0.171378 0.828622 0.750000 0.05 . .
11 Cu 6h 0.171378 0.342755 0.750000 0.05 . .
12 Cu 6h 0.657245 0.828622 0.750000 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 4f 2 Mn 4f 2.99 .
1 Mn 4f 3 Mn 4f 4.85 .
1 Mn 4f 4 Mn 4f 2.96 .
1 Mn 4f 5 Ga 2a 2.87 .
1 Mn 4f 6 Ga 2a 4.46 .
1 Mn 4f 7 Cu 6h 2.86 .
1 Mn 4f 8 Cu 6h 2.86 .
1 Mn 4f 9 Cu 6h 2.86 .
1 Mn 4f 10 Cu 6h 2.81 .
1 Mn 4f 11 Cu 6h 2.81 .
1 Mn 4f 12 Cu 6h 2.81 .
2 Mn 4f 3 Mn 4f 2.96 .
2 Mn 4f 4 Mn 4f 4.85 .
2 Mn 4f 5 Ga 2a 2.87 .
2 Mn 4f 6 Ga 2a 4.46 .
2 Mn 4f 7 Cu 6h 2.81 .
2 Mn 4f 8 Cu 6h 2.81 .
2 Mn 4f 9 Cu 6h 2.81 .
2 Mn 4f 10 Cu 6h 2.86 .
2 Mn 4f 11 Cu 6h 2.86 .
2 Mn 4f 12 Cu 6h 2.86 .
3 Mn 4f 4 Mn 4f 2.99 .
3 Mn 4f 5 Ga 2a 4.46 .
3 Mn 4f 6 Ga 2a 2.87 .
3 Mn 4f 7 Cu 6h 2.81 .
3 Mn 4f 8 Cu 6h 2.81 .
3 Mn 4f 9 Cu 6h 2.81 .
3 Mn 4f 10 Cu 6h 2.86 .
3 Mn 4f 11 Cu 6h 2.86 .
3 Mn 4f 12 Cu 6h 2.86 .
4 Mn 4f 5 Ga 2a 4.46 .
4 Mn 4f 6 Ga 2a 2.87 .
4 Mn 4f 7 Cu 6h 2.86 .
4 Mn 4f 8 Cu 6h 2.86 .
4 Mn 4f 9 Cu 6h 2.86 .
4 Mn 4f 10 Cu 6h 2.81 .
4 Mn 4f 11 Cu 6h 2.81 .
4 Mn 4f 12 Cu 6h 2.81 .
5 Ga 2a 6 Ga 2a 3.94 .
5 Ga 2a 7 Cu 6h 2.45 .
5 Ga 2a 8 Cu 6h 2.45 .
5 Ga 2a 9 Cu 6h 2.45 .
5 Ga 2a 10 Cu 6h 2.45 .
5 Ga 2a 11 Cu 6h 2.45 .
5 Ga 2a 12 Cu 6h 2.45 .
6 Ga 2a 7 Cu 6h 2.45 .
6 Ga 2a 8 Cu 6h 2.45 .
6 Ga 2a 9 Cu 6h 2.45 .
6 Ga 2a 10 Cu 6h 2.45 .
6 Ga 2a 11 Cu 6h 2.45 .
6 Ga 2a 12 Cu 6h 2.45 .
7 Cu 6h 8 Cu 6h 2.38 .
7 Cu 6h 9 Cu 6h 2.38 .
7 Cu 6h 10 Cu 6h 4.82 .
7 Cu 6h 11 Cu 6h 4.20 .
7 Cu 6h 12 Cu 6h 4.20 .
8 Cu 6h 9 Cu 6h 2.38 .
8 Cu 6h 10 Cu 6h 4.20 .
8 Cu 6h 11 Cu 6h 4.82 .
8 Cu 6h 12 Cu 6h 4.20 .
9 Cu 6h 10 Cu 6h 4.20 .
9 Cu 6h 11 Cu 6h 4.20 .
9 Cu 6h 12 Cu 6h 4.82 .
10 Cu 6h 11 Cu 6h 2.38 .
10 Cu 6h 12 Cu 6h 2.38 .
11 Cu 6h 12 Cu 6h 2.38 .
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:

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-1222029
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