Material:

CoGe

ID:

MMD-1390

Explore database:

Compounds with the same formula: CoGe (2 entries found)
Compounds with the same elements: Co-Ge (27 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

CoGe

The number of formula units per unit cell

8

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

11.7253

b (Å)

3.7576

c (Å)

4.9277

α (deg.)

90.000

β (deg.)

99.640

γ (deg.)

90.000

Volume (Å3)

214.044

Density (g/cm3)

8.166

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-201.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoGe

2 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 2a 0.000000 0.000000 0.000000 -0.00 . .
2 Co 2a 0.000000 0.000000 0.500000 -0.00 . .
3 Co 2c 0.696963 0.500000 0.326049 0.00 . .
4 Co 2c 0.803037 0.000000 0.673951 0.00 . .
5 Co 4i 0.500000 0.500000 -0.000000 -0.00 . .
6 Co 4i 0.500000 0.500000 0.500000 0.00 . .
7 Co 4i 0.196963 0.000000 0.326049 0.00 . .
8 Co 4i 0.303037 0.500000 0.673951 0.00 . .
9 Ge 4i 0.683161 0.500000 0.818952 -0.00 . .
10 Ge 4i 0.816839 0.000000 0.181048 -0.00 . .
11 Ge 4i 0.929949 0.500000 0.717738 -0.00 . .
12 Ge 4i 0.570051 0.000000 0.282262 -0.00 . .
13 Ge 4i 0.183161 0.000000 0.818952 -0.00 . .
14 Ge 4i 0.316839 0.500000 0.181048 -0.00 . .
15 Ge 4i 0.429949 0.000000 0.717738 -0.00 . .
16 Ge 4i 0.070051 0.500000 0.282262 -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 2a 2 Co 2a 2.46 .
1 Co 2a 3 Co 2c 4.54 .
1 Co 2a 4 Co 2c 2.58 .
1 Co 2a 5 Co 4i 6.16 .
1 Co 2a 6 Co 4i 6.26 .
1 Co 2a 7 Co 4i 2.58 .
1 Co 2a 8 Co 4i 4.54 .
1 Co 2a 9 Ge 4i 4.13 .
1 Co 2a 10 Ge 4i 2.46 .
1 Co 2a 11 Ge 4i 2.40 .
1 Co 2a 12 Ge 4i 5.45 .
1 Co 2a 13 Ge 4i 2.46 .
1 Co 2a 14 Ge 4i 4.13 .
1 Co 2a 15 Ge 4i 5.45 .
1 Co 2a 16 Ge 4i 2.40 .
2 Co 2a 3 Co 2c 3.98 .
2 Co 2a 4 Co 2c 2.59 .
2 Co 2a 5 Co 4i 6.26 .
2 Co 2a 6 Co 4i 6.16 .
2 Co 2a 7 Co 4i 2.59 .
2 Co 2a 8 Co 4i 3.98 .
2 Co 2a 9 Ge 4i 4.66 .
2 Co 2a 10 Ge 4i 2.44 .
2 Co 2a 11 Ge 4i 2.38 .
2 Co 2a 12 Ge 4i 4.98 .
2 Co 2a 13 Ge 4i 2.44 .
2 Co 2a 14 Ge 4i 4.66 .
2 Co 2a 15 Ge 4i 4.98 .
2 Co 2a 16 Ge 4i 2.38 .
3 Co 2c 4 Co 2c 2.70 .
3 Co 2c 5 Co 4i 2.58 .
3 Co 2c 6 Co 4i 2.59 .
3 Co 2c 7 Co 4i 6.16 .
3 Co 2c 8 Co 4i 5.17 .
3 Co 2c 9 Ge 4i 2.46 .
3 Co 2c 10 Ge 4i 2.52 .
3 Co 2c 11 Ge 4i 3.07 .
3 Co 2c 12 Ge 4i 2.38 .
3 Co 2c 13 Ge 4i 6.11 .
3 Co 2c 14 Ge 4i 4.39 .
3 Co 2c 15 Ge 4i 4.37 .
3 Co 2c 16 Ge 4i 4.42 .
4 Co 2c 5 Co 4i 4.54 .
4 Co 2c 6 Co 4i 3.98 .
4 Co 2c 7 Co 4i 5.17 .
4 Co 2c 8 Co 4i 6.16 .
4 Co 2c 9 Ge 4i 2.52 .
4 Co 2c 10 Ge 4i 2.46 .
4 Co 2c 11 Ge 4i 2.38 .
4 Co 2c 12 Ge 4i 3.07 .
4 Co 2c 13 Ge 4i 4.39 .
4 Co 2c 14 Ge 4i 6.11 .
4 Co 2c 15 Ge 4i 4.42 .
4 Co 2c 16 Ge 4i 4.37 .
5 Co 4i 6 Co 4i 2.46 .
5 Co 4i 7 Co 4i 4.54 .
5 Co 4i 8 Co 4i 2.58 .
5 Co 4i 9 Ge 4i 2.46 .
5 Co 4i 10 Ge 4i 4.13 .
5 Co 4i 11 Ge 4i 5.45 .
5 Co 4i 12 Ge 4i 2.40 .
5 Co 4i 13 Ge 4i 4.13 .
5 Co 4i 14 Ge 4i 2.46 .
5 Co 4i 15 Ge 4i 2.40 .
5 Co 4i 16 Ge 4i 5.45 .
6 Co 4i 7 Co 4i 3.98 .
6 Co 4i 8 Co 4i 2.59 .
6 Co 4i 9 Ge 4i 2.44 .
6 Co 4i 10 Ge 4i 4.66 .
6 Co 4i 11 Ge 4i 4.98 .
6 Co 4i 12 Ge 4i 2.38 .
6 Co 4i 13 Ge 4i 4.66 .
6 Co 4i 14 Ge 4i 2.44 .
6 Co 4i 15 Ge 4i 2.38 .
6 Co 4i 16 Ge 4i 4.98 .
7 Co 4i 8 Co 4i 2.70 .
7 Co 4i 9 Ge 4i 6.11 .
7 Co 4i 10 Ge 4i 4.39 .
7 Co 4i 11 Ge 4i 4.37 .
7 Co 4i 12 Ge 4i 4.42 .
7 Co 4i 13 Ge 4i 2.46 .
7 Co 4i 14 Ge 4i 2.52 .
7 Co 4i 15 Ge 4i 3.07 .
7 Co 4i 16 Ge 4i 2.38 .
8 Co 4i 9 Ge 4i 4.39 .
8 Co 4i 10 Ge 4i 6.11 .
8 Co 4i 11 Ge 4i 4.42 .
8 Co 4i 12 Ge 4i 4.37 .
8 Co 4i 13 Ge 4i 2.52 .
8 Co 4i 14 Ge 4i 2.46 .
8 Co 4i 15 Ge 4i 2.38 .
8 Co 4i 16 Ge 4i 3.07 .
9 Ge 4i 10 Ge 4i 2.87 .
9 Ge 4i 11 Ge 4i 3.02 .
9 Ge 4i 12 Ge 4i 3.33 .
9 Ge 4i 13 Ge 4i 6.16 .
9 Ge 4i 14 Ge 4i 4.88 .
9 Ge 4i 15 Ge 4i 3.48 .
9 Ge 4i 16 Ge 4i 4.72 .
10 Ge 4i 11 Ge 4i 3.33 .
10 Ge 4i 12 Ge 4i 3.02 .
10 Ge 4i 13 Ge 4i 4.88 .
10 Ge 4i 14 Ge 4i 6.16 .
10 Ge 4i 15 Ge 4i 4.72 .
10 Ge 4i 16 Ge 4i 3.48 .
11 Ge 4i 12 Ge 4i 4.79 .
11 Ge 4i 13 Ge 4i 3.48 .
11 Ge 4i 14 Ge 4i 4.72 .
11 Ge 4i 15 Ge 4i 6.16 .
11 Ge 4i 16 Ge 4i 2.91 .
12 Ge 4i 13 Ge 4i 4.72 .
12 Ge 4i 14 Ge 4i 3.48 .
12 Ge 4i 15 Ge 4i 2.91 .
12 Ge 4i 16 Ge 4i 6.16 .
13 Ge 4i 14 Ge 4i 2.87 .
13 Ge 4i 15 Ge 4i 3.02 .
13 Ge 4i 16 Ge 4i 3.33 .
14 Ge 4i 15 Ge 4i 3.33 .
14 Ge 4i 16 Ge 4i 3.02 .
15 Ge 4i 16 Ge 4i 4.79 .
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-21237
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