Material:

Co4Ge

ID:

MMD-1357

Explore database:

Compounds with the same formula: Co4Ge (8 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Co4Ge

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.6250

b (Å)

2.6250

c (Å)

29.5879

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

176.563

Density (g/cm3)

8.701

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

145.7 meV/atom

Formation energy above hull

226.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co4Ge

8 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.13 μB/cell

Averaged magnetic moment

1.21 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.20 MJ/m3 (= -1.32 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.03

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 6c 0.666667 0.333333 0.932173 1.38 . .
2 Co 6c 0.333333 0.666667 0.866987 1.80 . .
3 Co 6c 0.000000 0.000000 0.799680 1.80 . .
4 Co 6c 0.666667 0.333333 0.734493 1.38 . .
5 Co 6c 0.333333 0.666667 0.265507 1.38 . .
6 Co 6c 0.000000 0.000000 0.200320 1.80 . .
7 Co 6c 0.666667 0.333333 0.133013 1.80 . .
8 Co 6c 0.333333 0.666667 0.067827 1.38 . .
9 Co 6c 0.000000 0.000000 0.598840 1.38 . .
10 Co 6c 0.666667 0.333333 0.533654 1.80 . .
11 Co 6c 0.333333 0.666667 0.466346 1.80 . .
12 Co 6c 0.000000 0.000000 0.401160 1.38 . .
13 Ge 3a 0.000000 0.000000 0.000000 -0.03 . .
14 Ge 3a 0.666667 0.333333 0.333333 -0.03 . .
15 Ge 3a 0.333333 0.666667 0.666667 -0.03 . .
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 6c 2 Co 6c 2.45 .
1 Co 6c 3 Co 6c 4.20 .
1 Co 6c 4 Co 6c 5.85 .
1 Co 6c 5 Co 6c 9.98 .
1 Co 6c 6 Co 6c 8.08 .
1 Co 6c 7 Co 6c 5.94 .
1 Co 6c 8 Co 6c 4.29 .
1 Co 6c 9 Co 6c 9.98 .
1 Co 6c 10 Co 6c 11.79 .
1 Co 6c 11 Co 6c 13.87 .
1 Co 6c 12 Co 6c 13.96 .
1 Co 6c 13 Ge 3a 2.51 .
1 Co 6c 14 Ge 3a 11.87 .
1 Co 6c 15 Ge 3a 8.00 .
2 Co 6c 3 Co 6c 2.50 .
2 Co 6c 4 Co 6c 4.20 .
2 Co 6c 5 Co 6c 11.79 .
2 Co 6c 6 Co 6c 9.98 .
2 Co 6c 7 Co 6c 8.02 .
2 Co 6c 8 Co 6c 5.94 .
2 Co 6c 9 Co 6c 8.08 .
2 Co 6c 10 Co 6c 9.98 .
2 Co 6c 11 Co 6c 11.85 .
2 Co 6c 12 Co 6c 13.87 .
2 Co 6c 13 Ge 3a 4.22 .
2 Co 6c 14 Ge 3a 13.88 .
2 Co 6c 15 Ge 3a 5.93 .
3 Co 6c 4 Co 6c 2.45 .
3 Co 6c 5 Co 6c 13.87 .
3 Co 6c 6 Co 6c 11.85 .
3 Co 6c 7 Co 6c 9.98 .
3 Co 6c 8 Co 6c 8.08 .
3 Co 6c 9 Co 6c 5.94 .
3 Co 6c 10 Co 6c 8.02 .
3 Co 6c 11 Co 6c 9.98 .
3 Co 6c 12 Co 6c 11.79 .
3 Co 6c 13 Ge 3a 5.93 .
3 Co 6c 14 Ge 3a 13.88 .
3 Co 6c 15 Ge 3a 4.22 .
4 Co 6c 5 Co 6c 13.96 .
4 Co 6c 6 Co 6c 13.87 .
4 Co 6c 7 Co 6c 11.79 .
4 Co 6c 8 Co 6c 9.98 .
4 Co 6c 9 Co 6c 4.29 .
4 Co 6c 10 Co 6c 5.94 .
4 Co 6c 11 Co 6c 8.08 .
4 Co 6c 12 Co 6c 9.98 .
4 Co 6c 13 Ge 3a 8.00 .
4 Co 6c 14 Ge 3a 11.87 .
4 Co 6c 15 Ge 3a 2.51 .
5 Co 6c 6 Co 6c 2.45 .
5 Co 6c 7 Co 6c 4.20 .
5 Co 6c 8 Co 6c 5.85 .
5 Co 6c 9 Co 6c 9.98 .
5 Co 6c 10 Co 6c 8.08 .
5 Co 6c 11 Co 6c 5.94 .
5 Co 6c 12 Co 6c 4.29 .
5 Co 6c 13 Ge 3a 8.00 .
5 Co 6c 14 Ge 3a 2.51 .
5 Co 6c 15 Ge 3a 11.87 .
6 Co 6c 7 Co 6c 2.50 .
6 Co 6c 8 Co 6c 4.20 .
6 Co 6c 9 Co 6c 11.79 .
6 Co 6c 10 Co 6c 9.98 .
6 Co 6c 11 Co 6c 8.02 .
6 Co 6c 12 Co 6c 5.94 .
6 Co 6c 13 Ge 3a 5.93 .
6 Co 6c 14 Ge 3a 4.22 .
6 Co 6c 15 Ge 3a 13.88 .
7 Co 6c 8 Co 6c 2.45 .
7 Co 6c 9 Co 6c 13.87 .
7 Co 6c 10 Co 6c 11.85 .
7 Co 6c 11 Co 6c 9.98 .
7 Co 6c 12 Co 6c 8.08 .
7 Co 6c 13 Ge 3a 4.22 .
7 Co 6c 14 Ge 3a 5.93 .
7 Co 6c 15 Ge 3a 13.88 .
8 Co 6c 9 Co 6c 13.96 .
8 Co 6c 10 Co 6c 13.87 .
8 Co 6c 11 Co 6c 11.79 .
8 Co 6c 12 Co 6c 9.98 .
8 Co 6c 13 Ge 3a 2.51 .
8 Co 6c 14 Ge 3a 8.00 .
8 Co 6c 15 Ge 3a 11.87 .
9 Co 6c 10 Co 6c 2.45 .
9 Co 6c 11 Co 6c 4.20 .
9 Co 6c 12 Co 6c 5.85 .
9 Co 6c 13 Ge 3a 11.87 .
9 Co 6c 14 Ge 3a 8.00 .
9 Co 6c 15 Ge 3a 2.51 .
10 Co 6c 11 Co 6c 2.50 .
10 Co 6c 12 Co 6c 4.20 .
10 Co 6c 13 Ge 3a 13.88 .
10 Co 6c 14 Ge 3a 5.93 .
10 Co 6c 15 Ge 3a 4.22 .
11 Co 6c 12 Co 6c 2.45 .
11 Co 6c 13 Ge 3a 13.88 .
11 Co 6c 14 Ge 3a 4.22 .
11 Co 6c 15 Ge 3a 5.93 .
12 Co 6c 13 Ge 3a 11.87 .
12 Co 6c 14 Ge 3a 2.51 .
12 Co 6c 15 Ge 3a 8.00 .
13 Ge 3a 14 Ge 3a 9.98 .
13 Ge 3a 15 Ge 3a 9.98 .
14 Ge 3a 15 Ge 3a 9.98 .
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) = (28, 28, 2) 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-1226010
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