Material:

Co2CuGe2

ID:

MMD-1955

Explore database:

Compounds with the same formula: Co2CuGe2 (1 entry found)
Compounds with the same elements: Co-Cu-Ge (1 entry 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

orthorhombic

Space group number

51

Hermann-Mauguin

Pmma

Hall

-P 2a 2a

Point group

mmm

Structure data:

Normalized formula

Co2CuGe2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.0175

b (Å)

3.8648

c (Å)

6.6844

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

129.621

Density (g/cm3)

8.370

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-167.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Co2CuGe2

1 entry found

Compounds with the same elements: Co-Cu-Ge

1 entry found

Binary compounds in Co-Cu system

1 entry found

Binary compounds in Co-Ge system

27 entries found

Binary compounds in Cu-Ge system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.09 μB/cell

Averaged magnetic moment

0.11 μB/atom

Magnetic polarization, Js = μ0Ms

0.10 T (= 79.6 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 Co 2f 0.500000 0.750000 0.160476 0.37 . .
2 Co 2f 0.500000 0.250000 0.839524 0.37 . .
3 Co 2d 0.500000 0.000000 0.500000 0.20 . .
4 Co 2d 0.500000 0.500000 0.500000 0.20 . .
5 Cu 2a 0.000000 0.500000 0.000000 -0.00 . .
6 Cu 2a 0.000000 0.000000 0.000000 -0.00 . .
7 Ge 2e 0.000000 0.750000 0.377993 -0.01 . .
8 Ge 2e 0.000000 0.250000 0.622007 -0.01 . .
9 Ge 2f 0.500000 0.750000 0.804214 -0.00 . .
10 Ge 2f 0.500000 0.250000 0.195786 -0.00 . .
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 Co 2f 2 Co 2f 2.89 .
1 Co 2f 3 Co 2d 2.47 .
1 Co 2f 4 Co 2d 2.47 .
1 Co 2f 5 Cu 2a 2.89 .
1 Co 2f 6 Cu 2a 2.89 .
1 Co 2f 7 Ge 2e 2.90 .
1 Co 2f 8 Ge 2e 4.42 .
1 Co 2f 9 Ge 2f 2.38 .
1 Co 2f 10 Ge 2f 1.95 .
2 Co 2f 3 Co 2d 2.47 .
2 Co 2f 4 Co 2d 2.47 .
2 Co 2f 5 Cu 2a 2.89 .
2 Co 2f 6 Cu 2a 2.89 .
2 Co 2f 7 Ge 2e 4.42 .
2 Co 2f 8 Ge 2e 2.90 .
2 Co 2f 9 Ge 2f 1.95 .
2 Co 2f 10 Ge 2f 2.38 .
3 Co 2d 4 Co 2d 1.93 .
3 Co 2d 5 Cu 2a 4.60 .
3 Co 2d 6 Cu 2a 4.18 .
3 Co 2d 7 Ge 2e 2.81 .
3 Co 2d 8 Ge 2e 2.81 .
3 Co 2d 9 Ge 2f 2.25 .
3 Co 2d 10 Ge 2f 2.25 .
4 Co 2d 5 Cu 2a 4.18 .
4 Co 2d 6 Cu 2a 4.60 .
4 Co 2d 7 Ge 2e 2.81 .
4 Co 2d 8 Ge 2e 2.81 .
4 Co 2d 9 Ge 2f 2.25 .
4 Co 2d 10 Ge 2f 2.25 .
5 Cu 2a 6 Cu 2a 1.93 .
5 Cu 2a 7 Ge 2e 2.71 .
5 Cu 2a 8 Ge 2e 2.71 .
5 Cu 2a 9 Ge 2f 2.99 .
5 Cu 2a 10 Ge 2f 2.99 .
6 Cu 2a 7 Ge 2e 2.71 .
6 Cu 2a 8 Ge 2e 2.71 .
6 Cu 2a 9 Ge 2f 2.99 .
6 Cu 2a 10 Ge 2f 2.99 .
7 Ge 2e 8 Ge 2e 2.53 .
7 Ge 2e 9 Ge 2f 3.80 .
7 Ge 2e 10 Ge 2f 3.39 .
8 Ge 2e 9 Ge 2f 3.39 .
8 Ge 2e 10 Ge 2f 3.80 .
9 Ge 2f 10 Ge 2f 3.25 .
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) = (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-19955
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