Material:

Co4Ge

ID:

MMD-806

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

tetragonal

Space group number

87

Hermann-Mauguin

I4/m

Hall

-I 4

Point group

4/m

Structure data:

Normalized formula

Co4Ge

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

2

Structure search

AGA search

Lattice parameters:

a (Å)

5.6021

b (Å)

5.6021

c (Å)

3.5780

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

112.288

Density (g/cm3)

9.121

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-37.8 meV/atom

Formation energy above hull

42.7 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

9.93 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

1.03 T (= 819.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.42 MJ/m3 (= 0.99 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.30

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8h 0.900990 0.695100 0.000000 1.31 . .
2 Co 8h 0.099010 0.304900 0.000000 1.31 . .
3 Co 8h 0.304900 0.900990 0.000000 1.31 . .
4 Co 8h 0.695100 0.099010 0.000000 1.31 . .
5 Co 8h 0.400990 0.195100 0.500000 1.31 . .
6 Co 8h 0.599010 0.804900 0.500000 1.31 . .
7 Co 8h 0.804900 0.400990 0.500000 1.31 . .
8 Co 8h 0.195100 0.599010 0.500000 1.31 . .
9 Ge 2b 0.000000 0.000000 0.500000 -0.06 . .
10 Ge 2b 0.500000 0.500000 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 Co 8h 2 Co 8h 2.45 .
1 Co 8h 3 Co 8h 2.54 .
1 Co 8h 4 Co 8h 2.54 .
1 Co 8h 5 Co 8h 4.35 .
1 Co 8h 6 Co 8h 2.54 .
1 Co 8h 7 Co 8h 2.49 .
1 Co 8h 8 Co 8h 2.49 .
1 Co 8h 9 Ge 2b 2.53 .
1 Co 8h 10 Ge 2b 2.50 .
2 Co 8h 3 Co 8h 2.54 .
2 Co 8h 4 Co 8h 2.54 .
2 Co 8h 5 Co 8h 2.54 .
2 Co 8h 6 Co 8h 4.35 .
2 Co 8h 7 Co 8h 2.49 .
2 Co 8h 8 Co 8h 2.49 .
2 Co 8h 9 Ge 2b 2.53 .
2 Co 8h 10 Ge 2b 2.50 .
3 Co 8h 4 Co 8h 2.45 .
3 Co 8h 5 Co 8h 2.49 .
3 Co 8h 6 Co 8h 2.49 .
3 Co 8h 7 Co 8h 4.35 .
3 Co 8h 8 Co 8h 2.54 .
3 Co 8h 9 Ge 2b 2.53 .
3 Co 8h 10 Ge 2b 2.50 .
4 Co 8h 5 Co 8h 2.49 .
4 Co 8h 6 Co 8h 2.49 .
4 Co 8h 7 Co 8h 2.54 .
4 Co 8h 8 Co 8h 4.35 .
4 Co 8h 9 Ge 2b 2.53 .
4 Co 8h 10 Ge 2b 2.50 .
5 Co 8h 6 Co 8h 2.45 .
5 Co 8h 7 Co 8h 2.54 .
5 Co 8h 8 Co 8h 2.54 .
5 Co 8h 9 Ge 2b 2.50 .
5 Co 8h 10 Ge 2b 2.53 .
6 Co 8h 7 Co 8h 2.54 .
6 Co 8h 8 Co 8h 2.54 .
6 Co 8h 9 Ge 2b 2.50 .
6 Co 8h 10 Ge 2b 2.53 .
7 Co 8h 8 Co 8h 2.45 .
7 Co 8h 9 Ge 2b 2.50 .
7 Co 8h 10 Ge 2b 2.53 .
8 Co 8h 9 Ge 2b 2.50 .
8 Co 8h 10 Ge 2b 2.53 .
9 Ge 2b 10 Ge 2b 4.35 .
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) = (12, 12, 18) 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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: