Material:

Mn2Cu3Ge

ID:

MMD-2924

Explore database:

Compounds with the same formula: Mn2Cu3Ge (1 entry found)
Compounds with the same elements: Mn-Cu-Ge (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

Mn2Cu3Ge

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)

4.8971

b (Å)

4.8971

c (Å)

7.7712

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

161.400

Density (g/cm3)

7.678

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

91.7 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: Mn2Cu3Ge

1 entry found

Compounds with the same elements: Mn-Cu-Ge

3 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-Ge system

14 entries found

Binary compounds in Cu-Ge system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.05 μB/cell

Averaged magnetic moment

1.25 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 0.440264 3.69 . .
2 Mn 4f 0.666667 0.333333 0.559736 3.69 . .
3 Mn 4f 0.666667 0.333333 0.940264 3.69 . .
4 Mn 4f 0.333333 0.666667 0.059736 3.69 . .
5 Cu 6h 0.827929 0.172071 0.250000 0.05 . .
6 Cu 6h 0.827929 0.655858 0.250000 0.05 . .
7 Cu 6h 0.344142 0.172071 0.250000 0.05 . .
8 Cu 6h 0.172071 0.827929 0.750000 0.05 . .
9 Cu 6h 0.172071 0.344142 0.750000 0.05 . .
10 Cu 6h 0.655858 0.827929 0.750000 0.05 . .
11 Ge 2a 0.000000 0.000000 0.500000 -0.06 . .
12 Ge 2a 0.000000 0.000000 0.000000 -0.06 . .
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 2.98 .
1 Mn 4f 3 Mn 4f 4.81 .
1 Mn 4f 4 Mn 4f 2.96 .
1 Mn 4f 5 Cu 6h 2.86 .
1 Mn 4f 6 Cu 6h 2.86 .
1 Mn 4f 7 Cu 6h 2.86 .
1 Mn 4f 8 Cu 6h 2.77 .
1 Mn 4f 9 Cu 6h 2.77 .
1 Mn 4f 10 Cu 6h 2.77 .
1 Mn 4f 11 Ge 2a 2.87 .
1 Mn 4f 12 Ge 2a 4.44 .
2 Mn 4f 3 Mn 4f 2.96 .
2 Mn 4f 4 Mn 4f 4.81 .
2 Mn 4f 5 Cu 6h 2.77 .
2 Mn 4f 6 Cu 6h 2.77 .
2 Mn 4f 7 Cu 6h 2.77 .
2 Mn 4f 8 Cu 6h 2.86 .
2 Mn 4f 9 Cu 6h 2.86 .
2 Mn 4f 10 Cu 6h 2.86 .
2 Mn 4f 11 Ge 2a 2.87 .
2 Mn 4f 12 Ge 2a 4.44 .
3 Mn 4f 4 Mn 4f 2.98 .
3 Mn 4f 5 Cu 6h 2.77 .
3 Mn 4f 6 Cu 6h 2.77 .
3 Mn 4f 7 Cu 6h 2.77 .
3 Mn 4f 8 Cu 6h 2.86 .
3 Mn 4f 9 Cu 6h 2.86 .
3 Mn 4f 10 Cu 6h 2.86 .
3 Mn 4f 11 Ge 2a 4.44 .
3 Mn 4f 12 Ge 2a 2.87 .
4 Mn 4f 5 Cu 6h 2.86 .
4 Mn 4f 6 Cu 6h 2.86 .
4 Mn 4f 7 Cu 6h 2.86 .
4 Mn 4f 8 Cu 6h 2.77 .
4 Mn 4f 9 Cu 6h 2.77 .
4 Mn 4f 10 Cu 6h 2.77 .
4 Mn 4f 11 Ge 2a 4.44 .
4 Mn 4f 12 Ge 2a 2.87 .
5 Cu 6h 6 Cu 6h 2.37 .
5 Cu 6h 7 Cu 6h 2.37 .
5 Cu 6h 8 Cu 6h 4.78 .
5 Cu 6h 9 Cu 6h 4.15 .
5 Cu 6h 10 Cu 6h 4.15 .
5 Cu 6h 11 Ge 2a 2.43 .
5 Cu 6h 12 Ge 2a 2.43 .
6 Cu 6h 7 Cu 6h 2.37 .
6 Cu 6h 8 Cu 6h 4.15 .
6 Cu 6h 9 Cu 6h 4.78 .
6 Cu 6h 10 Cu 6h 4.15 .
6 Cu 6h 11 Ge 2a 2.43 .
6 Cu 6h 12 Ge 2a 2.43 .
7 Cu 6h 8 Cu 6h 4.15 .
7 Cu 6h 9 Cu 6h 4.15 .
7 Cu 6h 10 Cu 6h 4.78 .
7 Cu 6h 11 Ge 2a 2.43 .
7 Cu 6h 12 Ge 2a 2.43 .
8 Cu 6h 9 Cu 6h 2.37 .
8 Cu 6h 10 Cu 6h 2.37 .
8 Cu 6h 11 Ge 2a 2.43 .
8 Cu 6h 12 Ge 2a 2.43 .
9 Cu 6h 10 Cu 6h 2.37 .
9 Cu 6h 11 Ge 2a 2.43 .
9 Cu 6h 12 Ge 2a 2.43 .
10 Cu 6h 11 Ge 2a 2.43 .
10 Cu 6h 12 Ge 2a 2.43 .
11 Ge 2a 12 Ge 2a 3.89 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1222088
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: