Material:

Co5Ge

ID:

MMD-808

Explore database:

Compounds with the same formula: Co5Ge (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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Co5Ge

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

3.5625

b (Å)

10.6780

c (Å)

3.5350

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

134.473

Density (g/cm3)

9.071

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-31.2 meV/atom

Formation energy above hull

35.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co5Ge

5 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.26 μB/cell

Averaged magnetic moment

1.10 μB/atom

Magnetic polarization, Js = μ0Ms

1.15 T (= 915.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.52 MJ/m3 (= 0.43 meV/cell)

Magnetic anisotropy constant, Kb-c

0.19 MJ/m3 (= 0.16 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.33 MJ/m3 (= -0.28 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.71

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.000000 0.828980 0.000000 1.41 . .
2 Co 4i 0.000000 0.171020 0.000000 1.41 . .
3 Co 4i 0.500000 0.328980 0.000000 1.41 . .
4 Co 4i 0.500000 0.671020 0.000000 1.41 . .
5 Co 4j 0.000000 0.327160 0.500000 1.53 . .
6 Co 4j 0.000000 0.672840 0.500000 1.53 . .
7 Co 4j 0.500000 0.827160 0.500000 1.53 . .
8 Co 4j 0.500000 0.172840 0.500000 1.53 . .
9 Co 2b 0.500000 0.000000 0.000000 1.11 . .
10 Co 2b 0.000000 0.500000 0.000000 1.11 . .
11 Ge 2d 0.000000 0.000000 0.500000 -0.07 . .
12 Ge 2d 0.500000 0.500000 0.500000 -0.07 . .
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 4i 2 Co 4i 3.65 .
1 Co 4i 3 Co 4i 5.63 .
1 Co 4i 4 Co 4i 2.45 .
1 Co 4i 5 Co 4j 5.61 .
1 Co 4i 6 Co 4j 2.43 .
1 Co 4i 7 Co 4j 2.51 .
1 Co 4i 8 Co 4j 4.45 .
1 Co 4i 9 Co 2b 2.55 .
1 Co 4i 10 Co 2b 3.51 .
1 Co 4i 11 Ge 2d 2.54 .
1 Co 4i 12 Ge 2d 4.32 .
2 Co 4i 3 Co 4i 2.45 .
2 Co 4i 4 Co 4i 5.63 .
2 Co 4i 5 Co 4j 2.43 .
2 Co 4i 6 Co 4j 5.61 .
2 Co 4i 7 Co 4j 4.45 .
2 Co 4i 8 Co 4j 2.51 .
2 Co 4i 9 Co 2b 2.55 .
2 Co 4i 10 Co 2b 3.51 .
2 Co 4i 11 Ge 2d 2.54 .
2 Co 4i 12 Ge 2d 4.32 .
3 Co 4i 4 Co 4i 3.65 .
3 Co 4i 5 Co 4j 2.51 .
3 Co 4i 6 Co 4j 4.45 .
3 Co 4i 7 Co 4j 5.61 .
3 Co 4i 8 Co 4j 2.43 .
3 Co 4i 9 Co 2b 3.51 .
3 Co 4i 10 Co 2b 2.55 .
3 Co 4i 11 Ge 2d 4.32 .
3 Co 4i 12 Ge 2d 2.54 .
4 Co 4i 5 Co 4j 4.45 .
4 Co 4i 6 Co 4j 2.51 .
4 Co 4i 7 Co 4j 2.43 .
4 Co 4i 8 Co 4j 5.61 .
4 Co 4i 9 Co 2b 3.51 .
4 Co 4i 10 Co 2b 2.55 .
4 Co 4i 11 Ge 2d 4.32 .
4 Co 4i 12 Ge 2d 2.54 .
5 Co 4j 6 Co 4j 3.69 .
5 Co 4j 7 Co 4j 5.63 .
5 Co 4j 8 Co 4j 2.43 .
5 Co 4j 9 Co 2b 4.30 .
5 Co 4j 10 Co 2b 2.56 .
5 Co 4j 11 Ge 2d 3.49 .
5 Co 4j 12 Ge 2d 2.56 .
6 Co 4j 7 Co 4j 2.43 .
6 Co 4j 8 Co 4j 5.63 .
6 Co 4j 9 Co 2b 4.30 .
6 Co 4j 10 Co 2b 2.56 .
6 Co 4j 11 Ge 2d 3.49 .
6 Co 4j 12 Ge 2d 2.56 .
7 Co 4j 8 Co 4j 3.69 .
7 Co 4j 9 Co 2b 2.56 .
7 Co 4j 10 Co 2b 4.30 .
7 Co 4j 11 Ge 2d 2.56 .
7 Co 4j 12 Ge 2d 3.49 .
8 Co 4j 9 Co 2b 2.56 .
8 Co 4j 10 Co 2b 4.30 .
8 Co 4j 11 Ge 2d 2.56 .
8 Co 4j 12 Ge 2d 3.49 .
9 Co 2b 10 Co 2b 5.63 .
9 Co 2b 11 Ge 2d 2.51 .
9 Co 2b 12 Ge 2d 5.62 .
10 Co 2b 11 Ge 2d 5.62 .
10 Co 2b 12 Ge 2d 2.51 .
11 Ge 2d 12 Ge 2d 5.63 .
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) = (18, 6, 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

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