Material:

Co5Ge

ID:

MMD-814

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

monoclinic

Space group number

13

Hermann-Mauguin

P2/c

Hall

-P 2yc

Point group

2/m

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)

4.8270

b (Å)

4.3430

c (Å)

6.4540

α (deg.)

90.000

β (deg.)

97.438

γ (deg.)

90.000

Volume (Å3)

134.161

Density (g/cm3)

9.092

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-54.7 meV/atom

Formation energy above hull

12.4 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

13.82 μB/cell

Averaged magnetic moment

1.15 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

0.07 MJ/m3 (= 0.06 meV/cell)

Magnetic anisotropy constant, Kb-c

0.47 MJ/m3 (= 0.39 meV/cell)

Magnetic anisotropy constant, Kb-a

0.40 MJ/m3 (= 0.34 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.24

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 2e 0.000000 0.160580 0.250000 1.47 . .
2 Co 2e 0.000000 0.839420 0.750000 1.47 . .
3 Co 4g 0.157190 0.667870 0.416230 1.52 . .
4 Co 4g 0.842810 0.332130 0.583770 1.52 . .
5 Co 4g 0.842810 0.667870 0.083770 1.52 . .
6 Co 4g 0.157190 0.332130 0.916230 1.52 . .
7 Co 4g 0.672100 0.165010 0.916570 1.37 . .
8 Co 4g 0.327900 0.834990 0.083430 1.37 . .
9 Co 4g 0.327900 0.165010 0.583430 1.37 . .
10 Co 4g 0.672100 0.834990 0.416570 1.37 . .
11 Ge 2f 0.500000 0.333400 0.250000 -0.06 . .
12 Ge 2f 0.500000 0.666600 0.750000 -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 2e 2 Co 2e 3.52 .
1 Co 2e 3 Co 4g 2.47 .
1 Co 2e 4 Co 4g 2.49 .
1 Co 2e 5 Co 4g 2.47 .
1 Co 2e 6 Co 4g 2.49 .
1 Co 2e 7 Co 4g 2.50 .
1 Co 2e 8 Co 4g 2.47 .
1 Co 2e 9 Co 4g 2.50 .
1 Co 2e 10 Co 4g 2.47 .
1 Co 2e 11 Ge 2f 2.53 .
1 Co 2e 12 Ge 2f 4.34 .
2 Co 2e 3 Co 4g 2.49 .
2 Co 2e 4 Co 4g 2.47 .
2 Co 2e 5 Co 4g 2.49 .
2 Co 2e 6 Co 4g 2.47 .
2 Co 2e 7 Co 4g 2.47 .
2 Co 2e 8 Co 4g 2.50 .
2 Co 2e 9 Co 4g 2.47 .
2 Co 2e 10 Co 4g 2.50 .
2 Co 2e 11 Ge 2f 4.34 .
2 Co 2e 12 Ge 2f 2.53 .
3 Co 4g 4 Co 4g 2.45 .
3 Co 4g 5 Co 4g 2.46 .
3 Co 4g 6 Co 4g 3.54 .
3 Co 4g 7 Co 4g 4.31 .
3 Co 4g 8 Co 4g 2.51 .
3 Co 4g 9 Co 4g 2.50 .
3 Co 4g 10 Co 4g 2.45 .
3 Co 4g 11 Ge 2f 2.54 .
3 Co 4g 12 Ge 2f 2.54 .
4 Co 4g 5 Co 4g 3.54 .
4 Co 4g 6 Co 4g 2.46 .
4 Co 4g 7 Co 4g 2.51 .
4 Co 4g 8 Co 4g 4.31 .
4 Co 4g 9 Co 4g 2.45 .
4 Co 4g 10 Co 4g 2.50 .
4 Co 4g 11 Ge 2f 2.54 .
4 Co 4g 12 Ge 2f 2.54 .
5 Co 4g 6 Co 4g 2.45 .
5 Co 4g 7 Co 4g 2.50 .
5 Co 4g 8 Co 4g 2.45 .
5 Co 4g 9 Co 4g 4.31 .
5 Co 4g 10 Co 4g 2.51 .
5 Co 4g 11 Ge 2f 2.54 .
5 Co 4g 12 Ge 2f 2.54 .
6 Co 4g 7 Co 4g 2.45 .
6 Co 4g 8 Co 4g 2.50 .
6 Co 4g 9 Co 4g 2.51 .
6 Co 4g 10 Co 4g 4.31 .
6 Co 4g 11 Ge 2f 2.54 .
6 Co 4g 12 Ge 2f 2.54 .
7 Co 4g 8 Co 4g 2.54 .
7 Co 4g 9 Co 4g 2.54 .
7 Co 4g 10 Co 4g 3.53 .
7 Co 4g 11 Ge 2f 2.51 .
7 Co 4g 12 Ge 2f 2.51 .
8 Co 4g 9 Co 4g 3.53 .
8 Co 4g 10 Co 4g 2.54 .
8 Co 4g 11 Ge 2f 2.51 .
8 Co 4g 12 Ge 2f 2.51 .
9 Co 4g 10 Co 4g 2.54 .
9 Co 4g 11 Ge 2f 2.51 .
9 Co 4g 12 Ge 2f 2.51 .
10 Co 4g 11 Ge 2f 2.51 .
10 Co 4g 12 Ge 2f 2.51 .
11 Ge 2f 12 Ge 2f 3.54 .
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, 12, 8) 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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