Material:

Mn4Ga3Cu2

ID:

MMD-2922

Explore database:

Compounds with the same formula: Mn4Ga3Cu2 (1 entry 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

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Mn4Ga3Cu2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

4.1996

b (Å)

4.1996

c (Å)

15.9431

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

243.517

Density (g/cm3)

7.583

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

21.4 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: Mn4Ga3Cu2

1 entry 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

19.49 μB/cell

Averaged magnetic moment

1.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 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 2i 0.666667 0.333333 0.666911 0.94 . .
2 Mn 2i 0.666667 0.333333 0.333089 0.94 . .
3 Mn 2h 0.333333 0.666667 0.082827 3.06 . .
4 Mn 2h 0.333333 0.666667 0.747783 2.73 . .
5 Mn 2h 0.333333 0.666667 0.414025 2.79 . .
6 Mn 2h 0.333333 0.666667 0.252217 2.73 . .
7 Mn 2h 0.333333 0.666667 0.917173 3.06 . .
8 Mn 2h 0.333333 0.666667 0.585975 2.79 . .
9 Ga 1a 0.000000 0.000000 0.000000 -0.06 . .
10 Ga 2g 0.000000 0.000000 0.666990 -0.04 . .
11 Ga 2g 0.000000 0.000000 0.333010 -0.04 . .
12 Ga 2i 0.666667 0.333333 0.167646 -0.07 . .
13 Ga 2i 0.666667 0.333333 0.832354 -0.07 . .
14 Ga 1f 0.666667 0.333333 0.500000 -0.06 . .
15 Cu 2g 0.000000 0.000000 0.168089 0.03 . .
16 Cu 2g 0.000000 0.000000 0.831911 0.03 . .
17 Cu 1b 0.000000 0.000000 0.500000 0.02 . .
18 Cu 1e 0.666667 0.333333 0.000000 0.02 . .
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 2i 2 Mn 2i 5.32 .
1 Mn 2i 3 Mn 2h 7.06 .
1 Mn 2i 4 Mn 2h 2.75 .
1 Mn 2i 5 Mn 2h 4.70 .
1 Mn 2i 6 Mn 2h 7.04 .
1 Mn 2i 7 Mn 2h 4.67 .
1 Mn 2i 8 Mn 2h 2.75 .
1 Mn 2i 9 Ga 1a 5.84 .
1 Mn 2i 10 Ga 2g 2.42 .
1 Mn 2i 11 Ga 2g 5.85 .
1 Mn 2i 12 Ga 2i 7.96 .
1 Mn 2i 13 Ga 2i 2.64 .
1 Mn 2i 14 Ga 1f 2.66 .
1 Mn 2i 15 Cu 2g 8.31 .
1 Mn 2i 16 Cu 2g 3.58 .
1 Mn 2i 17 Cu 1b 3.60 .
1 Mn 2i 18 Cu 1e 5.31 .
2 Mn 2i 3 Mn 2h 4.67 .
2 Mn 2i 4 Mn 2h 7.04 .
2 Mn 2i 5 Mn 2h 2.75 .
2 Mn 2i 6 Mn 2h 2.75 .
2 Mn 2i 7 Mn 2h 7.06 .
2 Mn 2i 8 Mn 2h 4.70 .
2 Mn 2i 9 Ga 1a 5.84 .
2 Mn 2i 10 Ga 2g 5.85 .
2 Mn 2i 11 Ga 2g 2.42 .
2 Mn 2i 12 Ga 2i 2.64 .
2 Mn 2i 13 Ga 2i 7.96 .
2 Mn 2i 14 Ga 1f 2.66 .
2 Mn 2i 15 Cu 2g 3.58 .
2 Mn 2i 16 Cu 2g 8.31 .
2 Mn 2i 17 Cu 1b 3.60 .
2 Mn 2i 18 Cu 1e 5.31 .
3 Mn 2h 4 Mn 2h 5.34 .
3 Mn 2h 5 Mn 2h 5.28 .
3 Mn 2h 6 Mn 2h 2.70 .
3 Mn 2h 7 Mn 2h 2.64 .
3 Mn 2h 8 Mn 2h 7.92 .
3 Mn 2h 9 Ga 1a 2.76 .
3 Mn 2h 10 Ga 2g 7.06 .
3 Mn 2h 11 Ga 2g 4.67 .
3 Mn 2h 12 Ga 2i 2.78 .
3 Mn 2h 13 Ga 2i 4.67 .
3 Mn 2h 14 Ga 1f 7.08 .
3 Mn 2h 15 Cu 2g 2.78 .
3 Mn 2h 16 Cu 2g 4.68 .
3 Mn 2h 17 Cu 1b 7.08 .
3 Mn 2h 18 Cu 1e 2.76 .
4 Mn 2h 5 Mn 2h 5.32 .
4 Mn 2h 6 Mn 2h 7.90 .
4 Mn 2h 7 Mn 2h 2.70 .
4 Mn 2h 8 Mn 2h 2.58 .
4 Mn 2h 9 Ga 1a 4.70 .
4 Mn 2h 10 Ga 2g 2.75 .
4 Mn 2h 11 Ga 2g 7.04 .
4 Mn 2h 12 Ga 2i 7.12 .
4 Mn 2h 13 Ga 2i 2.77 .
4 Mn 2h 14 Ga 1f 4.64 .
4 Mn 2h 15 Cu 2g 7.13 .
4 Mn 2h 16 Cu 2g 2.77 .
4 Mn 2h 17 Cu 1b 4.64 .
4 Mn 2h 18 Cu 1e 4.70 .
5 Mn 2h 6 Mn 2h 2.58 .
5 Mn 2h 7 Mn 2h 7.92 .
5 Mn 2h 8 Mn 2h 2.74 .
5 Mn 2h 9 Ga 1a 7.03 .
5 Mn 2h 10 Ga 2g 4.71 .
5 Mn 2h 11 Ga 2g 2.75 .
5 Mn 2h 12 Ga 2i 4.62 .
5 Mn 2h 13 Ga 2i 7.10 .
5 Mn 2h 14 Ga 1f 2.79 .
5 Mn 2h 15 Cu 2g 4.61 .
5 Mn 2h 16 Cu 2g 7.09 .
5 Mn 2h 17 Cu 1b 2.79 .
5 Mn 2h 18 Cu 1e 7.03 .
6 Mn 2h 7 Mn 2h 5.34 .
6 Mn 2h 8 Mn 2h 5.32 .
6 Mn 2h 9 Ga 1a 4.70 .
6 Mn 2h 10 Ga 2g 7.04 .
6 Mn 2h 11 Ga 2g 2.75 .
6 Mn 2h 12 Ga 2i 2.77 .
6 Mn 2h 13 Ga 2i 7.12 .
6 Mn 2h 14 Ga 1f 4.64 .
6 Mn 2h 15 Cu 2g 2.77 .
6 Mn 2h 16 Cu 2g 7.13 .
6 Mn 2h 17 Cu 1b 4.64 .
6 Mn 2h 18 Cu 1e 4.70 .
7 Mn 2h 8 Mn 2h 5.28 .
7 Mn 2h 9 Ga 1a 2.76 .
7 Mn 2h 10 Ga 2g 4.67 .
7 Mn 2h 11 Ga 2g 7.06 .
7 Mn 2h 12 Ga 2i 4.67 .
7 Mn 2h 13 Ga 2i 2.78 .
7 Mn 2h 14 Ga 1f 7.08 .
7 Mn 2h 15 Cu 2g 4.68 .
7 Mn 2h 16 Cu 2g 2.78 .
7 Mn 2h 17 Cu 1b 7.08 .
7 Mn 2h 18 Cu 1e 2.76 .
8 Mn 2h 9 Ga 1a 7.03 .
8 Mn 2h 10 Ga 2g 2.75 .
8 Mn 2h 11 Ga 2g 4.71 .
8 Mn 2h 12 Ga 2i 7.10 .
8 Mn 2h 13 Ga 2i 4.62 .
8 Mn 2h 14 Ga 1f 2.79 .
8 Mn 2h 15 Cu 2g 7.09 .
8 Mn 2h 16 Cu 2g 4.61 .
8 Mn 2h 17 Cu 1b 2.79 .
8 Mn 2h 18 Cu 1e 7.03 .
9 Ga 1a 10 Ga 2g 5.31 .
9 Ga 1a 11 Ga 2g 5.31 .
9 Ga 1a 12 Ga 2i 3.61 .
9 Ga 1a 13 Ga 2i 3.61 .
9 Ga 1a 14 Ga 1f 8.33 .
9 Ga 1a 15 Cu 2g 2.68 .
9 Ga 1a 16 Cu 2g 2.68 .
9 Ga 1a 17 Cu 1b 7.97 .
9 Ga 1a 18 Cu 1e 2.42 .
10 Ga 2g 11 Ga 2g 5.32 .
10 Ga 2g 12 Ga 2i 8.32 .
10 Ga 2g 13 Ga 2i 3.58 .
10 Ga 2g 14 Ga 1f 3.60 .
10 Ga 2g 15 Cu 2g 7.95 .
10 Ga 2g 16 Cu 2g 2.63 .
10 Ga 2g 17 Cu 1b 2.66 .
10 Ga 2g 18 Cu 1e 5.84 .
11 Ga 2g 12 Ga 2i 3.58 .
11 Ga 2g 13 Ga 2i 8.32 .
11 Ga 2g 14 Ga 1f 3.60 .
11 Ga 2g 15 Cu 2g 2.63 .
11 Ga 2g 16 Cu 2g 7.95 .
11 Ga 2g 17 Cu 1b 2.66 .
11 Ga 2g 18 Cu 1e 5.84 .
12 Ga 2i 13 Ga 2i 5.35 .
12 Ga 2i 14 Ga 1f 5.30 .
12 Ga 2i 15 Cu 2g 2.42 .
12 Ga 2i 16 Cu 2g 5.88 .
12 Ga 2i 17 Cu 1b 5.83 .
12 Ga 2i 18 Cu 1e 2.67 .
13 Ga 2i 14 Ga 1f 5.30 .
13 Ga 2i 15 Cu 2g 5.88 .
13 Ga 2i 16 Cu 2g 2.42 .
13 Ga 2i 17 Cu 1b 5.83 .
13 Ga 2i 18 Cu 1e 2.67 .
14 Ga 1f 15 Cu 2g 5.82 .
14 Ga 1f 16 Cu 2g 5.82 .
14 Ga 1f 17 Cu 1b 2.42 .
14 Ga 1f 18 Cu 1e 7.97 .
15 Cu 2g 16 Cu 2g 5.36 .
15 Cu 2g 17 Cu 1b 5.29 .
15 Cu 2g 18 Cu 1e 3.61 .
16 Cu 2g 17 Cu 1b 5.29 .
16 Cu 2g 18 Cu 1e 3.61 .
17 Cu 1b 18 Cu 1e 8.33 .
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-1222076
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