Material:

Co4Ge

ID:

MMD-807

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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Co4Ge

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

20

Structure search

AGA search

Lattice parameters:

a (Å)

5.0440

b (Å)

4.0790

c (Å)

11.0080

α (deg.)

90.000

β (deg.)

83.721

γ (deg.)

90.000

Volume (Å3)

225.125

Density (g/cm3)

9.098

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-45.4 meV/atom

Formation energy above hull

35.1 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

20.65 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

1.07 T (= 851.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.07 MJ/m3 (= -0.10 meV/cell)

Magnetic anisotropy constant, Kb-c

0.99 MJ/m3 (= 1.39 meV/cell)

Magnetic anisotropy constant, Kb-a

1.06 MJ/m3 (= 1.49 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.28

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 1a 0.987290 0.000000 0.996840 1.30 . .
2 Co 1a 0.190760 0.000000 0.193220 1.66 . .
3 Co 1b 0.517640 0.500000 0.864880 1.23 . .
4 Co 1a 0.585140 0.000000 0.593130 1.14 . .
5 Co 1a 0.485390 0.000000 0.998630 1.41 . .
6 Co 1a 0.385040 0.000000 0.393860 1.45 . .
7 Co 1b 0.222550 0.500000 0.062410 1.54 . .
8 Co 1b 0.416590 0.500000 0.263800 1.66 . .
9 Co 1a 0.085920 0.000000 0.592920 1.15 . .
10 Co 1a 0.680710 0.000000 0.195390 1.44 . .
11 Co 1b 0.615260 0.500000 0.459040 1.35 . .
12 Co 1b 0.127010 0.500000 0.457190 1.39 . .
13 Co 1b 0.023210 0.500000 0.863870 1.24 . .
14 Co 1b 0.319180 0.500000 0.661890 1.20 . .
15 Co 1b 0.922250 0.500000 0.261230 1.39 . .
16 Co 1a 0.786760 0.000000 0.795100 1.11 . .
17 Ge 1b 0.723750 0.500000 0.061750 -0.05 . .
18 Ge 1b 0.819270 0.500000 0.661980 -0.05 . .
19 Ge 1a 0.286970 0.000000 0.795680 -0.05 . .
20 Ge 1a 0.884730 0.000000 0.394010 -0.05 . .
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 1a 2 Co 1a 2.49 .
1 Co 1a 3 Co 1b 3.55 .
1 Co 1a 4 Co 1a 5.08 .
1 Co 1a 5 Co 1a 2.51 .
1 Co 1a 6 Co 1a 5.00 .
1 Co 1a 7 Co 1b 2.51 .
1 Co 1a 8 Co 1b 4.34 .
1 Co 1a 9 Co 1a 4.42 .
1 Co 1a 10 Co 1a 2.54 .
1 Co 1a 11 Co 1b 5.61 .
1 Co 1a 12 Co 1b 5.58 .
1 Co 1a 13 Co 1b 2.51 .
1 Co 1a 14 Co 1b 4.38 .
1 Co 1a 15 Co 1b 3.54 .
1 Co 1a 16 Co 1a 2.54 .
1 Co 1a 17 Ge 1b 2.50 .
1 Co 1a 18 Ge 1b 4.38 .
1 Co 1a 19 Ge 1a 2.54 .
1 Co 1a 20 Ge 1a 4.35 .
2 Co 1a 3 Co 1b 4.32 .
2 Co 1a 4 Co 1a 5.03 .
2 Co 1a 5 Co 1a 2.47 .
2 Co 1a 6 Co 1a 2.51 .
2 Co 1a 7 Co 1b 2.49 .
2 Co 1a 8 Co 1b 2.50 .
2 Co 1a 9 Co 1a 4.37 .
2 Co 1a 10 Co 1a 2.47 .
2 Co 1a 11 Co 1b 4.32 .
2 Co 1a 12 Co 1b 3.54 .
2 Co 1a 13 Co 1b 4.32 .
2 Co 1a 14 Co 1b 5.65 .
2 Co 1a 15 Co 1b 2.52 .
2 Co 1a 16 Co 1a 5.03 .
2 Co 1a 17 Ge 1b 3.54 .
2 Co 1a 18 Ge 1b 5.67 .
2 Co 1a 19 Ge 1a 4.35 .
2 Co 1a 20 Ge 1a 2.55 .
3 Co 1b 4 Co 1a 3.61 .
3 Co 1b 5 Co 1a 2.51 .
3 Co 1b 6 Co 1a 5.68 .
3 Co 1b 7 Co 1b 2.50 .
3 Co 1b 8 Co 1b 4.37 .
3 Co 1b 9 Co 1a 4.39 .
3 Co 1b 10 Co 1a 4.33 .
3 Co 1b 11 Co 1b 4.44 .
3 Co 1b 12 Co 1b 5.09 .
3 Co 1b 13 Co 1b 2.50 .
3 Co 1b 14 Co 1b 2.55 .
3 Co 1b 15 Co 1b 5.01 .
3 Co 1b 16 Co 1a 2.52 .
3 Co 1b 17 Ge 1b 2.50 .
3 Co 1b 18 Ge 1b 2.56 .
3 Co 1b 19 Ge 1a 2.51 .
3 Co 1b 20 Ge 1a 5.69 .
4 Co 1a 5 Co 1a 4.44 .
4 Co 1a 6 Co 1a 2.51 .
4 Co 1a 7 Co 1b 5.67 .
4 Co 1a 8 Co 1b 4.32 .
4 Co 1a 9 Co 1a 2.52 .
4 Co 1a 10 Co 1a 4.35 .
4 Co 1a 11 Co 1b 2.51 .
4 Co 1a 12 Co 1b 3.53 .
4 Co 1a 13 Co 1b 4.38 .
4 Co 1a 14 Co 1b 2.51 .
4 Co 1a 15 Co 1b 4.36 .
4 Co 1a 16 Co 1a 2.54 .
4 Co 1a 17 Ge 1b 5.66 .
4 Co 1a 18 Ge 1b 2.51 .
4 Co 1a 19 Ge 1a 2.55 .
4 Co 1a 20 Ge 1a 2.52 .
5 Co 1a 6 Co 1a 4.32 .
5 Co 1a 7 Co 1b 2.49 .
5 Co 1a 8 Co 1b 3.55 .
5 Co 1a 9 Co 1a 5.10 .
5 Co 1a 10 Co 1a 2.48 .
5 Co 1a 11 Co 1b 5.57 .
5 Co 1a 12 Co 1b 5.56 .
5 Co 1a 13 Co 1b 3.54 .
5 Co 1a 14 Co 1b 4.39 .
5 Co 1a 15 Co 1b 4.33 .
5 Co 1a 16 Co 1a 2.57 .
5 Co 1a 17 Ge 1b 2.50 .
5 Co 1a 18 Ge 1b 4.40 .
5 Co 1a 19 Ge 1a 2.55 .
5 Co 1a 20 Ge 1a 4.99 .
6 Co 1a 7 Co 1b 4.34 .
6 Co 1a 8 Co 1b 2.49 .
6 Co 1a 9 Co 1a 2.52 .
6 Co 1a 10 Co 1a 2.51 .
6 Co 1a 11 Co 1b 2.49 .
6 Co 1a 12 Co 1b 2.48 .
6 Co 1a 13 Co 1b 5.67 .
6 Co 1a 14 Co 1b 3.57 .
6 Co 1a 15 Co 1b 3.53 .
6 Co 1a 16 Co 1a 5.06 .
6 Co 1a 17 Ge 1b 4.37 .
6 Co 1a 18 Ge 1b 4.37 .
6 Co 1a 19 Ge 1a 4.40 .
6 Co 1a 20 Ge 1a 2.52 .
7 Co 1b 8 Co 1b 2.52 .
7 Co 1b 9 Co 1a 5.67 .
7 Co 1b 10 Co 1a 3.52 .
7 Co 1b 11 Co 1b 4.99 .
7 Co 1b 12 Co 1b 4.32 .
7 Co 1b 13 Co 1b 2.50 .
7 Co 1b 14 Co 1b 4.38 .
7 Co 1b 15 Co 1b 2.52 .
7 Co 1b 16 Co 1a 4.37 .
7 Co 1b 17 Ge 1b 2.52 .
7 Co 1b 18 Ge 1b 5.05 .
7 Co 1b 19 Ge 1a 3.56 .
7 Co 1b 20 Ge 1a 4.36 .
8 Co 1b 9 Co 1a 4.33 .
8 Co 1b 10 Co 1a 2.51 .
8 Co 1b 11 Co 1b 2.47 .
8 Co 1b 12 Co 1b 2.45 .
8 Co 1b 13 Co 1b 5.02 .
8 Co 1b 14 Co 1b 4.36 .
8 Co 1b 15 Co 1b 2.50 .
8 Co 1b 16 Co 1a 5.67 .
8 Co 1b 17 Ge 1b 2.57 .
8 Co 1b 18 Ge 1b 5.03 .
8 Co 1b 19 Ge 1a 5.65 .
8 Co 1b 20 Ge 1a 3.54 .
9 Co 1a 10 Co 1a 5.03 .
9 Co 1a 11 Co 1b 3.55 .
9 Co 1a 12 Co 1b 2.52 .
9 Co 1a 13 Co 1b 3.60 .
9 Co 1a 14 Co 1b 2.51 .
9 Co 1a 15 Co 1b 4.34 .
9 Co 1a 16 Co 1a 2.55 .
9 Co 1a 17 Ge 1b 5.66 .
9 Co 1a 18 Ge 1b 2.51 .
9 Co 1a 19 Ge 1a 2.55 .
9 Co 1a 20 Ge 1a 2.51 .
10 Co 1a 11 Co 1b 3.53 .
10 Co 1a 12 Co 1b 4.30 .
10 Co 1a 13 Co 1b 4.37 .
10 Co 1a 14 Co 1b 5.64 .
10 Co 1a 15 Co 1b 2.52 .
10 Co 1a 16 Co 1a 4.38 .
10 Co 1a 17 Ge 1b 2.51 .
10 Co 1a 18 Ge 1b 5.64 .
10 Co 1a 19 Ge 1a 5.02 .
10 Co 1a 20 Ge 1a 2.52 .
11 Co 1b 12 Co 1b 2.47 .
11 Co 1b 13 Co 1b 5.09 .
11 Co 1b 14 Co 1b 2.55 .
11 Co 1b 15 Co 1b 2.53 .
11 Co 1b 16 Co 1a 4.39 .
11 Co 1b 17 Ge 1b 4.35 .
11 Co 1b 18 Ge 1b 2.56 .
11 Co 1b 19 Ge 1a 4.39 .
11 Co 1b 20 Ge 1a 2.51 .
12 Co 1b 13 Co 1b 4.45 .
12 Co 1b 14 Co 1b 2.55 .
12 Co 1b 15 Co 1b 2.49 .
12 Co 1b 16 Co 1a 4.42 .
12 Co 1b 17 Ge 1b 5.00 .
12 Co 1b 18 Ge 1b 2.59 .
12 Co 1b 19 Ge 1a 4.40 .
12 Co 1b 20 Ge 1a 2.51 .
13 Co 1b 14 Co 1b 2.54 .
13 Co 1b 15 Co 1b 4.35 .
13 Co 1b 16 Co 1a 2.52 .
13 Co 1b 17 Ge 1b 2.51 .
13 Co 1b 18 Ge 1b 2.55 .
13 Co 1b 19 Ge 1a 2.50 .
13 Co 1b 20 Ge 1a 5.67 .
14 Co 1b 15 Co 1b 5.04 .
14 Co 1b 16 Co 1a 3.55 .
14 Co 1b 17 Ge 1b 5.05 .
14 Co 1b 18 Ge 1b 2.52 .
14 Co 1b 19 Ge 1a 2.51 .
14 Co 1b 20 Ge 1a 4.37 .
15 Co 1b 16 Co 1a 5.63 .
15 Co 1b 17 Ge 1b 2.51 .
15 Co 1b 18 Ge 1b 4.39 .
15 Co 1b 19 Ge 1a 5.63 .
15 Co 1b 20 Ge 1a 2.50 .
16 Co 1a 17 Ge 1b 3.56 .
16 Co 1a 18 Ge 1b 2.51 .
16 Co 1a 19 Ge 1a 2.52 .
16 Co 1a 20 Ge 1a 4.39 .
17 Ge 1b 18 Ge 1b 4.37 .
17 Ge 1b 19 Ge 1a 4.36 .
17 Ge 1b 20 Ge 1a 4.34 .
18 Ge 1b 19 Ge 1a 3.56 .
18 Ge 1b 20 Ge 1a 3.57 .
19 Ge 1a 20 Ge 1a 5.06 .
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) = (10, 12, 4) 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: