Material:

Co3Ge

ID:

MMD-282

Explore database:

Compounds with the same formula: Co3Ge (5 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Co3Ge

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

6.4265

b (Å)

7.5543

c (Å)

3.7480

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

181.955

Density (g/cm3)

9.106

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-99.1 meV/atom

Formation energy above hull

1.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3Ge

5 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.17 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.78 T (= 620.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.21 MJ/m3 (= 0.24 meV/cell)

Magnetic anisotropy constant, Kb-c

0.32 MJ/m3 (= 0.37 meV/cell)

Magnetic anisotropy constant, Kb-a

0.11 MJ/m3 (= 0.13 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.66

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8g 0.776620 0.384100 0.250000 0.79 . .
2 Co 8g 0.223380 0.615900 0.750000 0.79 . .
3 Co 8g 0.223380 0.384100 0.250000 0.79 . .
4 Co 8g 0.776620 0.615900 0.750000 0.79 . .
5 Co 8g 0.276620 0.884100 0.250000 0.79 . .
6 Co 8g 0.723380 0.115900 0.750000 0.79 . .
7 Co 8g 0.723380 0.884100 0.250000 0.79 . .
8 Co 8g 0.276620 0.115900 0.750000 0.79 . .
9 Co 4c 0.000000 0.099600 0.250000 1.66 . .
10 Co 4c 0.000000 0.900400 0.750000 1.66 . .
11 Co 4c 0.500000 0.599600 0.250000 1.66 . .
12 Co 4c 0.500000 0.400400 0.750000 1.66 . .
13 Ge 4c 0.000000 0.667790 0.250000 -0.04 . .
14 Ge 4c 0.000000 0.332210 0.750000 -0.04 . .
15 Ge 4c 0.500000 0.167790 0.250000 -0.04 . .
16 Ge 4c 0.500000 0.832210 0.750000 -0.04 . .
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 8g 2 Co 8g 3.85 .
1 Co 8g 3 Co 8g 2.87 .
1 Co 8g 4 Co 8g 2.56 .
1 Co 8g 5 Co 8g 4.96 .
1 Co 8g 6 Co 8g 2.78 .
1 Co 8g 7 Co 8g 3.79 .
1 Co 8g 8 Co 8g 4.24 .
1 Co 8g 9 Co 4c 2.58 .
1 Co 8g 10 Co 4c 4.35 .
1 Co 8g 11 Co 4c 2.41 .
1 Co 8g 12 Co 4c 2.59 .
1 Co 8g 13 Ge 4c 2.58 .
1 Co 8g 14 Ge 4c 2.39 .
1 Co 8g 15 Ge 4c 2.41 .
1 Co 8g 16 Ge 4c 4.26 .
2 Co 8g 3 Co 8g 2.56 .
2 Co 8g 4 Co 8g 2.87 .
2 Co 8g 5 Co 8g 2.78 .
2 Co 8g 6 Co 8g 4.96 .
2 Co 8g 7 Co 8g 4.24 .
2 Co 8g 8 Co 8g 3.79 .
2 Co 8g 9 Co 4c 4.35 .
2 Co 8g 10 Co 4c 2.58 .
2 Co 8g 11 Co 4c 2.59 .
2 Co 8g 12 Co 4c 2.41 .
2 Co 8g 13 Ge 4c 2.39 .
2 Co 8g 14 Ge 4c 2.58 .
2 Co 8g 15 Ge 4c 4.26 .
2 Co 8g 16 Ge 4c 2.41 .
3 Co 8g 4 Co 8g 3.85 .
3 Co 8g 5 Co 8g 3.79 .
3 Co 8g 6 Co 8g 4.24 .
3 Co 8g 7 Co 8g 4.96 .
3 Co 8g 8 Co 8g 2.78 .
3 Co 8g 9 Co 4c 2.58 .
3 Co 8g 10 Co 4c 4.35 .
3 Co 8g 11 Co 4c 2.41 .
3 Co 8g 12 Co 4c 2.59 .
3 Co 8g 13 Ge 4c 2.58 .
3 Co 8g 14 Ge 4c 2.39 .
3 Co 8g 15 Ge 4c 2.41 .
3 Co 8g 16 Ge 4c 4.26 .
4 Co 8g 5 Co 8g 4.24 .
4 Co 8g 6 Co 8g 3.79 .
4 Co 8g 7 Co 8g 2.78 .
4 Co 8g 8 Co 8g 4.96 .
4 Co 8g 9 Co 4c 4.35 .
4 Co 8g 10 Co 4c 2.58 .
4 Co 8g 11 Co 4c 2.59 .
4 Co 8g 12 Co 4c 2.41 .
4 Co 8g 13 Ge 4c 2.39 .
4 Co 8g 14 Ge 4c 2.58 .
4 Co 8g 15 Ge 4c 4.26 .
4 Co 8g 16 Ge 4c 2.41 .
5 Co 8g 6 Co 8g 3.85 .
5 Co 8g 7 Co 8g 2.87 .
5 Co 8g 8 Co 8g 2.56 .
5 Co 8g 9 Co 4c 2.41 .
5 Co 8g 10 Co 4c 2.59 .
5 Co 8g 11 Co 4c 2.58 .
5 Co 8g 12 Co 4c 4.35 .
5 Co 8g 13 Ge 4c 2.41 .
5 Co 8g 14 Ge 4c 4.26 .
5 Co 8g 15 Ge 4c 2.58 .
5 Co 8g 16 Ge 4c 2.39 .
6 Co 8g 7 Co 8g 2.56 .
6 Co 8g 8 Co 8g 2.87 .
6 Co 8g 9 Co 4c 2.59 .
6 Co 8g 10 Co 4c 2.41 .
6 Co 8g 11 Co 4c 4.35 .
6 Co 8g 12 Co 4c 2.58 .
6 Co 8g 13 Ge 4c 4.26 .
6 Co 8g 14 Ge 4c 2.41 .
6 Co 8g 15 Ge 4c 2.39 .
6 Co 8g 16 Ge 4c 2.58 .
7 Co 8g 8 Co 8g 3.85 .
7 Co 8g 9 Co 4c 2.41 .
7 Co 8g 10 Co 4c 2.59 .
7 Co 8g 11 Co 4c 2.58 .
7 Co 8g 12 Co 4c 4.35 .
7 Co 8g 13 Ge 4c 2.41 .
7 Co 8g 14 Ge 4c 4.26 .
7 Co 8g 15 Ge 4c 2.58 .
7 Co 8g 16 Ge 4c 2.39 .
8 Co 8g 9 Co 4c 2.59 .
8 Co 8g 10 Co 4c 2.41 .
8 Co 8g 11 Co 4c 4.35 .
8 Co 8g 12 Co 4c 2.58 .
8 Co 8g 13 Ge 4c 4.26 .
8 Co 8g 14 Ge 4c 2.41 .
8 Co 8g 15 Ge 4c 2.39 .
8 Co 8g 16 Ge 4c 2.58 .
9 Co 4c 10 Co 4c 2.40 .
9 Co 4c 11 Co 4c 4.96 .
9 Co 4c 12 Co 4c 4.36 .
9 Co 4c 13 Ge 4c 3.26 .
9 Co 4c 14 Ge 4c 2.57 .
9 Co 4c 15 Ge 4c 3.25 .
9 Co 4c 16 Ge 4c 4.23 .
10 Co 4c 11 Co 4c 4.36 .
10 Co 4c 12 Co 4c 4.96 .
10 Co 4c 13 Ge 4c 2.57 .
10 Co 4c 14 Ge 4c 3.26 .
10 Co 4c 15 Ge 4c 4.23 .
10 Co 4c 16 Ge 4c 3.25 .
11 Co 4c 12 Co 4c 2.40 .
11 Co 4c 13 Ge 4c 3.25 .
11 Co 4c 14 Ge 4c 4.23 .
11 Co 4c 15 Ge 4c 3.26 .
11 Co 4c 16 Ge 4c 2.57 .
12 Co 4c 13 Ge 4c 4.23 .
12 Co 4c 14 Ge 4c 3.25 .
12 Co 4c 15 Ge 4c 2.57 .
12 Co 4c 16 Ge 4c 3.26 .
13 Ge 4c 14 Ge 4c 3.15 .
13 Ge 4c 15 Ge 4c 4.96 .
13 Ge 4c 16 Ge 4c 3.92 .
14 Ge 4c 15 Ge 4c 3.92 .
14 Ge 4c 16 Ge 4c 4.96 .
15 Ge 4c 16 Ge 4c 3.15 .
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) = (10, 8, 16) 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

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