Material:

Co3Ge

ID:

MMD-281

Explore database:

Compounds with the same formula: Co3Ge (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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

2/m

Structure data:

Normalized formula

Co3Ge

The number of formula units per unit cell

6

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

12.3351

b (Å)

5.1430

c (Å)

4.2700

α (deg.)

90.000

β (deg.)

86.389

γ (deg.)

90.000

Volume (Å3)

270.347

Density (g/cm3)

9.193

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-67.7 meV/atom

Formation energy above hull

32.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3Ge

5 entries found

Compounds with the same elements: Co-Ge

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.15 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.78 T (= 620.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 12d 0.000000 0.249970 0.000000 0.89 . .
2 Co 12d 0.000000 0.750030 0.000000 0.89 . .
3 Co 12d 0.500000 0.749970 0.000000 0.89 . .
4 Co 12d 0.500000 0.250030 0.000000 0.89 . .
5 Co 12d 0.833280 0.249910 0.668380 0.89 . .
6 Co 12d 0.166720 0.750090 0.331620 0.89 . .
7 Co 12d 0.166720 0.249910 0.331620 0.89 . .
8 Co 12d 0.833280 0.750090 0.668380 0.89 . .
9 Co 12d 0.333280 0.749910 0.668380 0.89 . .
10 Co 12d 0.666720 0.250090 0.331620 0.89 . .
11 Co 12d 0.666720 0.749910 0.331620 0.89 . .
12 Co 12d 0.333280 0.250090 0.668380 0.89 . .
13 Co 6b 0.333490 0.000000 0.168250 1.42 . .
14 Co 6b 0.666510 0.000000 0.831750 1.42 . .
15 Co 6b 0.833490 0.500000 0.168250 1.42 . .
16 Co 6b 0.166510 0.500000 0.831750 1.42 . .
17 Co 6b -0.000000 0.000000 0.500000 1.41 . .
18 Co 6b 0.500000 0.500000 0.500000 1.41 . .
19 Ge 6a 0.833360 0.000000 0.168370 -0.04 . .
20 Ge 6a 0.166640 0.000000 0.831630 -0.04 . .
21 Ge 6a 0.333360 0.500000 0.168370 -0.04 . .
22 Ge 6a 0.666640 0.500000 0.831630 -0.04 . .
23 Ge 6a -0.000000 0.500000 0.500000 -0.04 . .
24 Ge 6a 0.500000 0.000000 0.500000 -0.04 . .
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 12d 2 Co 12d 2.57 .
1 Co 12d 3 Co 12d 6.68 .
1 Co 12d 4 Co 12d 6.17 .
1 Co 12d 5 Co 12d 2.57 .
1 Co 12d 6 Co 12d 3.63 .
1 Co 12d 7 Co 12d 2.57 .
1 Co 12d 8 Co 12d 3.63 .
1 Co 12d 9 Co 12d 4.98 .
1 Co 12d 10 Co 12d 4.26 .
1 Co 12d 11 Co 12d 4.98 .
1 Co 12d 12 Co 12d 4.26 .
1 Co 12d 13 Co 6b 4.41 .
1 Co 12d 14 Co 6b 4.41 .
1 Co 12d 15 Co 6b 2.49 .
1 Co 12d 16 Co 6b 2.49 .
1 Co 12d 17 Co 6b 2.49 .
1 Co 12d 18 Co 6b 6.53 .
1 Co 12d 19 Ge 6a 2.49 .
1 Co 12d 20 Ge 6a 2.49 .
1 Co 12d 21 Ge 6a 4.41 .
1 Co 12d 22 Ge 6a 4.41 .
1 Co 12d 23 Ge 6a 2.49 .
1 Co 12d 24 Ge 6a 6.53 .
2 Co 12d 3 Co 12d 6.17 .
2 Co 12d 4 Co 12d 6.68 .
2 Co 12d 5 Co 12d 3.63 .
2 Co 12d 6 Co 12d 2.57 .
2 Co 12d 7 Co 12d 3.63 .
2 Co 12d 8 Co 12d 2.57 .
2 Co 12d 9 Co 12d 4.26 .
2 Co 12d 10 Co 12d 4.98 .
2 Co 12d 11 Co 12d 4.26 .
2 Co 12d 12 Co 12d 4.98 .
2 Co 12d 13 Co 6b 4.41 .
2 Co 12d 14 Co 6b 4.41 .
2 Co 12d 15 Co 6b 2.49 .
2 Co 12d 16 Co 6b 2.49 .
2 Co 12d 17 Co 6b 2.49 .
2 Co 12d 18 Co 6b 6.53 .
2 Co 12d 19 Ge 6a 2.49 .
2 Co 12d 20 Ge 6a 2.49 .
2 Co 12d 21 Ge 6a 4.41 .
2 Co 12d 22 Ge 6a 4.41 .
2 Co 12d 23 Ge 6a 2.49 .
2 Co 12d 24 Ge 6a 6.53 .
3 Co 12d 4 Co 12d 2.57 .
3 Co 12d 5 Co 12d 4.98 .
3 Co 12d 6 Co 12d 4.26 .
3 Co 12d 7 Co 12d 4.98 .
3 Co 12d 8 Co 12d 4.26 .
3 Co 12d 9 Co 12d 2.57 .
3 Co 12d 10 Co 12d 3.63 .
3 Co 12d 11 Co 12d 2.57 .
3 Co 12d 12 Co 12d 3.63 .
3 Co 12d 13 Co 6b 2.49 .
3 Co 12d 14 Co 6b 2.49 .
3 Co 12d 15 Co 6b 4.41 .
3 Co 12d 16 Co 6b 4.41 .
3 Co 12d 17 Co 6b 6.53 .
3 Co 12d 18 Co 6b 2.49 .
3 Co 12d 19 Ge 6a 4.41 .
3 Co 12d 20 Ge 6a 4.41 .
3 Co 12d 21 Ge 6a 2.49 .
3 Co 12d 22 Ge 6a 2.49 .
3 Co 12d 23 Ge 6a 6.53 .
3 Co 12d 24 Ge 6a 2.49 .
4 Co 12d 5 Co 12d 4.26 .
4 Co 12d 6 Co 12d 4.98 .
4 Co 12d 7 Co 12d 4.26 .
4 Co 12d 8 Co 12d 4.98 .
4 Co 12d 9 Co 12d 3.63 .
4 Co 12d 10 Co 12d 2.57 .
4 Co 12d 11 Co 12d 3.63 .
4 Co 12d 12 Co 12d 2.57 .
4 Co 12d 13 Co 6b 2.49 .
4 Co 12d 14 Co 6b 2.49 .
4 Co 12d 15 Co 6b 4.41 .
4 Co 12d 16 Co 6b 4.41 .
4 Co 12d 17 Co 6b 6.53 .
4 Co 12d 18 Co 6b 2.49 .
4 Co 12d 19 Ge 6a 4.41 .
4 Co 12d 20 Ge 6a 4.41 .
4 Co 12d 21 Ge 6a 2.49 .
4 Co 12d 22 Ge 6a 2.49 .
4 Co 12d 23 Ge 6a 6.53 .
4 Co 12d 24 Ge 6a 2.49 .
5 Co 12d 6 Co 12d 4.98 .
5 Co 12d 7 Co 12d 4.27 .
5 Co 12d 8 Co 12d 2.57 .
5 Co 12d 9 Co 12d 6.68 .
5 Co 12d 10 Co 12d 2.58 .
5 Co 12d 11 Co 12d 3.64 .
5 Co 12d 12 Co 12d 6.17 .
5 Co 12d 13 Co 6b 6.52 .
5 Co 12d 14 Co 6b 2.49 .
5 Co 12d 15 Co 6b 2.49 .
5 Co 12d 16 Co 6b 4.40 .
5 Co 12d 17 Co 6b 2.49 .
5 Co 12d 18 Co 6b 4.41 .
5 Co 12d 19 Ge 6a 2.49 .
5 Co 12d 20 Ge 6a 4.41 .
5 Co 12d 21 Ge 6a 6.53 .
5 Co 12d 22 Ge 6a 2.49 .
5 Co 12d 23 Ge 6a 2.49 .
5 Co 12d 24 Ge 6a 4.41 .
6 Co 12d 7 Co 12d 2.57 .
6 Co 12d 8 Co 12d 4.27 .
6 Co 12d 9 Co 12d 2.58 .
6 Co 12d 10 Co 12d 6.68 .
6 Co 12d 11 Co 12d 6.17 .
6 Co 12d 12 Co 12d 3.64 .
6 Co 12d 13 Co 6b 2.49 .
6 Co 12d 14 Co 6b 6.52 .
6 Co 12d 15 Co 6b 4.40 .
6 Co 12d 16 Co 6b 2.49 .
6 Co 12d 17 Co 6b 2.49 .
6 Co 12d 18 Co 6b 4.41 .
6 Co 12d 19 Ge 6a 4.41 .
6 Co 12d 20 Ge 6a 2.49 .
6 Co 12d 21 Ge 6a 2.49 .
6 Co 12d 22 Ge 6a 6.53 .
6 Co 12d 23 Ge 6a 2.49 .
6 Co 12d 24 Ge 6a 4.41 .
7 Co 12d 8 Co 12d 4.98 .
7 Co 12d 9 Co 12d 3.64 .
7 Co 12d 10 Co 12d 6.17 .
7 Co 12d 11 Co 12d 6.68 .
7 Co 12d 12 Co 12d 2.58 .
7 Co 12d 13 Co 6b 2.49 .
7 Co 12d 14 Co 6b 6.52 .
7 Co 12d 15 Co 6b 4.40 .
7 Co 12d 16 Co 6b 2.49 .
7 Co 12d 17 Co 6b 2.49 .
7 Co 12d 18 Co 6b 4.41 .
7 Co 12d 19 Ge 6a 4.41 .
7 Co 12d 20 Ge 6a 2.49 .
7 Co 12d 21 Ge 6a 2.49 .
7 Co 12d 22 Ge 6a 6.53 .
7 Co 12d 23 Ge 6a 2.49 .
7 Co 12d 24 Ge 6a 4.41 .
8 Co 12d 9 Co 12d 6.17 .
8 Co 12d 10 Co 12d 3.64 .
8 Co 12d 11 Co 12d 2.58 .
8 Co 12d 12 Co 12d 6.68 .
8 Co 12d 13 Co 6b 6.52 .
8 Co 12d 14 Co 6b 2.49 .
8 Co 12d 15 Co 6b 2.49 .
8 Co 12d 16 Co 6b 4.40 .
8 Co 12d 17 Co 6b 2.49 .
8 Co 12d 18 Co 6b 4.41 .
8 Co 12d 19 Ge 6a 2.49 .
8 Co 12d 20 Ge 6a 4.41 .
8 Co 12d 21 Ge 6a 6.53 .
8 Co 12d 22 Ge 6a 2.49 .
8 Co 12d 23 Ge 6a 2.49 .
8 Co 12d 24 Ge 6a 4.41 .
9 Co 12d 10 Co 12d 4.98 .
9 Co 12d 11 Co 12d 4.27 .
9 Co 12d 12 Co 12d 2.57 .
9 Co 12d 13 Co 6b 2.49 .
9 Co 12d 14 Co 6b 4.40 .
9 Co 12d 15 Co 6b 6.52 .
9 Co 12d 16 Co 6b 2.49 .
9 Co 12d 17 Co 6b 4.41 .
9 Co 12d 18 Co 6b 2.49 .
9 Co 12d 19 Ge 6a 6.53 .
9 Co 12d 20 Ge 6a 2.49 .
9 Co 12d 21 Ge 6a 2.49 .
9 Co 12d 22 Ge 6a 4.41 .
9 Co 12d 23 Ge 6a 4.41 .
9 Co 12d 24 Ge 6a 2.49 .
10 Co 12d 11 Co 12d 2.57 .
10 Co 12d 12 Co 12d 4.27 .
10 Co 12d 13 Co 6b 4.40 .
10 Co 12d 14 Co 6b 2.49 .
10 Co 12d 15 Co 6b 2.49 .
10 Co 12d 16 Co 6b 6.52 .
10 Co 12d 17 Co 6b 4.41 .
10 Co 12d 18 Co 6b 2.49 .
10 Co 12d 19 Ge 6a 2.49 .
10 Co 12d 20 Ge 6a 6.53 .
10 Co 12d 21 Ge 6a 4.41 .
10 Co 12d 22 Ge 6a 2.49 .
10 Co 12d 23 Ge 6a 4.41 .
10 Co 12d 24 Ge 6a 2.49 .
11 Co 12d 12 Co 12d 4.98 .
11 Co 12d 13 Co 6b 4.40 .
11 Co 12d 14 Co 6b 2.49 .
11 Co 12d 15 Co 6b 2.49 .
11 Co 12d 16 Co 6b 6.52 .
11 Co 12d 17 Co 6b 4.41 .
11 Co 12d 18 Co 6b 2.49 .
11 Co 12d 19 Ge 6a 2.49 .
11 Co 12d 20 Ge 6a 6.53 .
11 Co 12d 21 Ge 6a 4.41 .
11 Co 12d 22 Ge 6a 2.49 .
11 Co 12d 23 Ge 6a 4.41 .
11 Co 12d 24 Ge 6a 2.49 .
12 Co 12d 13 Co 6b 2.49 .
12 Co 12d 14 Co 6b 4.40 .
12 Co 12d 15 Co 6b 6.52 .
12 Co 12d 16 Co 6b 2.49 .
12 Co 12d 17 Co 6b 4.41 .
12 Co 12d 18 Co 6b 2.49 .
12 Co 12d 19 Ge 6a 6.53 .
12 Co 12d 20 Ge 6a 2.49 .
12 Co 12d 21 Ge 6a 2.49 .
12 Co 12d 22 Ge 6a 4.41 .
12 Co 12d 23 Ge 6a 4.41 .
12 Co 12d 24 Ge 6a 2.49 .
13 Co 6b 14 Co 6b 4.27 .
13 Co 6b 15 Co 6b 6.68 .
13 Co 6b 16 Co 6b 3.65 .
13 Co 6b 17 Co 6b 4.27 .
13 Co 6b 18 Co 6b 3.63 .
13 Co 6b 19 Ge 6a 6.17 .
13 Co 6b 20 Ge 6a 2.58 .
13 Co 6b 21 Ge 6a 2.57 .
13 Co 6b 22 Ge 6a 4.98 .
13 Co 6b 23 Ge 6a 4.98 .
13 Co 6b 24 Ge 6a 2.57 .
14 Co 6b 15 Co 6b 3.65 .
14 Co 6b 16 Co 6b 6.68 .
14 Co 6b 17 Co 6b 4.27 .
14 Co 6b 18 Co 6b 3.63 .
14 Co 6b 19 Ge 6a 2.58 .
14 Co 6b 20 Ge 6a 6.17 .
14 Co 6b 21 Ge 6a 4.98 .
14 Co 6b 22 Ge 6a 2.57 .
14 Co 6b 23 Ge 6a 4.98 .
14 Co 6b 24 Ge 6a 2.57 .
15 Co 6b 16 Co 6b 4.27 .
15 Co 6b 17 Co 6b 3.63 .
15 Co 6b 18 Co 6b 4.27 .
15 Co 6b 19 Ge 6a 2.57 .
15 Co 6b 20 Ge 6a 4.98 .
15 Co 6b 21 Ge 6a 6.17 .
15 Co 6b 22 Ge 6a 2.58 .
15 Co 6b 23 Ge 6a 2.57 .
15 Co 6b 24 Ge 6a 4.98 .
16 Co 6b 17 Co 6b 3.63 .
16 Co 6b 18 Co 6b 4.27 .
16 Co 6b 19 Ge 6a 4.98 .
16 Co 6b 20 Ge 6a 2.57 .
16 Co 6b 21 Ge 6a 2.58 .
16 Co 6b 22 Ge 6a 6.17 .
16 Co 6b 23 Ge 6a 2.57 .
16 Co 6b 24 Ge 6a 4.98 .
17 Co 6b 18 Co 6b 6.68 .
17 Co 6b 19 Ge 6a 2.57 .
17 Co 6b 20 Ge 6a 2.57 .
17 Co 6b 21 Ge 6a 4.98 .
17 Co 6b 22 Ge 6a 4.98 .
17 Co 6b 23 Ge 6a 2.57 .
17 Co 6b 24 Ge 6a 6.17 .
18 Co 6b 19 Ge 6a 4.98 .
18 Co 6b 20 Ge 6a 4.98 .
18 Co 6b 21 Ge 6a 2.57 .
18 Co 6b 22 Ge 6a 2.57 .
18 Co 6b 23 Ge 6a 6.17 .
18 Co 6b 24 Ge 6a 2.57 .
19 Ge 6a 20 Ge 6a 4.27 .
19 Ge 6a 21 Ge 6a 6.68 .
19 Ge 6a 22 Ge 6a 3.64 .
19 Ge 6a 23 Ge 6a 3.63 .
19 Ge 6a 24 Ge 6a 4.26 .
20 Ge 6a 21 Ge 6a 3.64 .
20 Ge 6a 22 Ge 6a 6.68 .
20 Ge 6a 23 Ge 6a 3.63 .
20 Ge 6a 24 Ge 6a 4.26 .
21 Ge 6a 22 Ge 6a 4.27 .
21 Ge 6a 23 Ge 6a 4.26 .
21 Ge 6a 24 Ge 6a 3.63 .
22 Ge 6a 23 Ge 6a 4.26 .
22 Ge 6a 24 Ge 6a 3.63 .
23 Ge 6a 24 Ge 6a 6.68 .
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) = (None, None, None) 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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