Material:

Ga3Co4Ge

ID:

MMD-1864

Explore database:

Compounds with the same formula: Ga3Co4Ge (1 entry found)
Compounds with the same elements: Ga-Co-Ge (2 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

trigonal

Space group number

146

Hermann-Mauguin

R3

Hall

R 3

Point group

3

Structure data:

Normalized formula

Ga3Co4Ge

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.6124

b (Å)

6.6124

c (Å)

7.9556

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

301.250

Density (g/cm3)

8.558

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-195.1 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ga3Co4Ge

1 entry found

Compounds with the same elements: Ga-Co-Ge

2 entries found

Binary compounds in Ga-Co system

5 entries found

Binary compounds in Ga-Ge system

No entries found

Binary compounds in Co-Ge system

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.18 μB/cell

Averaged magnetic moment

0.30 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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 Ga 9b 0.108336 0.398656 0.052125 -0.02 . .
2 Ga 9b 0.934677 0.376347 0.718791 -0.02 . .
3 Ga 9b 0.623653 0.558330 0.718791 -0.02 . .
4 Ga 9b 0.775003 0.731989 0.385458 -0.02 . .
5 Ga 9b 0.601344 0.709681 0.052125 -0.02 . .
6 Ga 9b 0.290319 0.891664 0.052125 -0.02 . .
7 Ga 9b 0.441670 0.065323 0.718791 -0.02 . .
8 Ga 9b 0.268011 0.043014 0.385458 -0.02 . .
9 Ga 9b 0.956986 0.224997 0.385458 -0.02 . .
10 Co 3a 0.333333 0.666667 0.803082 0.67 . .
11 Co 3a 0.239127 0.261429 0.622188 0.64 . .
12 Co 3a 0.405237 0.311031 0.955521 0.64 . .
13 Co 9b 0.688969 0.094207 0.955521 0.64 . .
14 Co 9b 0.000000 0.000000 0.136416 0.67 . .
15 Co 9b 0.905793 0.594763 0.955521 0.64 . .
16 Co 9b 0.071904 0.644364 0.288854 0.64 . .
17 Co 9b 0.355636 0.427540 0.288854 0.64 . .
18 Co 9b 0.666667 0.333333 0.469749 0.67 . .
19 Co 9b 0.572460 0.928096 0.288854 0.64 . .
20 Co 9b 0.738571 0.977697 0.622188 0.64 . .
21 Co 9b 0.022303 0.760873 0.622188 0.64 . .
22 Ge 3a 0.000000 0.000000 0.840648 -0.02 . .
23 Ge 3a 0.666667 0.333333 0.173981 -0.02 . .
24 Ge 3a 0.333333 0.666667 0.507314 -0.02 . .
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 Ga 9b 2 Ga 9b 2.86 .
1 Ga 9b 3 Ga 9b 4.02 .
1 Ga 9b 4 Ga 9b 4.65 .
1 Ga 9b 5 Ga 9b 2.86 .
1 Ga 9b 6 Ga 9b 2.86 .
1 Ga 9b 7 Ga 9b 4.65 .
1 Ga 9b 8 Ga 9b 4.02 .
1 Ga 9b 9 Ga 9b 2.86 .
1 Ga 9b 10 Co 3a 2.58 .
1 Ga 9b 11 Co 3a 3.75 .
1 Ga 9b 12 Co 3a 2.43 .
1 Ga 9b 13 Co 9b 2.60 .
1 Ga 9b 14 Co 9b 2.45 .
1 Ga 9b 15 Co 9b 2.41 .
1 Ga 9b 16 Co 9b 2.58 .
1 Ga 9b 17 Co 9b 2.44 .
1 Ga 9b 18 Co 9b 4.30 .
1 Ga 9b 19 Co 9b 3.80 .
1 Ga 9b 20 Co 9b 4.32 .
1 Ga 9b 21 Co 9b 4.37 .
1 Ga 9b 22 Ge 3a 2.90 .
1 Ga 9b 23 Ge 3a 2.90 .
1 Ga 9b 24 Ge 3a 3.98 .
2 Ga 9b 3 Ga 9b 2.86 .
2 Ga 9b 4 Ga 9b 4.02 .
2 Ga 9b 5 Ga 9b 4.65 .
2 Ga 9b 6 Ga 9b 4.02 .
2 Ga 9b 7 Ga 9b 2.86 .
2 Ga 9b 8 Ga 9b 4.65 .
2 Ga 9b 9 Ga 9b 2.86 .
2 Ga 9b 10 Co 3a 2.45 .
2 Ga 9b 11 Co 3a 2.60 .
2 Ga 9b 12 Co 3a 3.80 .
2 Ga 9b 13 Co 9b 2.58 .
2 Ga 9b 14 Co 9b 4.30 .
2 Ga 9b 15 Co 9b 2.44 .
2 Ga 9b 16 Co 9b 3.75 .
2 Ga 9b 17 Co 9b 4.32 .
2 Ga 9b 18 Co 9b 2.58 .
2 Ga 9b 19 Co 9b 4.37 .
2 Ga 9b 20 Co 9b 2.41 .
2 Ga 9b 21 Co 9b 2.43 .
2 Ga 9b 22 Ge 3a 2.90 .
2 Ga 9b 23 Ge 3a 3.98 .
2 Ga 9b 24 Ge 3a 2.90 .
3 Ga 9b 4 Ga 9b 2.86 .
3 Ga 9b 5 Ga 9b 2.86 .
3 Ga 9b 6 Ga 9b 4.65 .
3 Ga 9b 7 Ga 9b 2.86 .
3 Ga 9b 8 Ga 9b 4.02 .
3 Ga 9b 9 Ga 9b 4.65 .
3 Ga 9b 10 Co 3a 2.45 .
3 Ga 9b 11 Co 3a 2.43 .
3 Ga 9b 12 Co 3a 2.44 .
3 Ga 9b 13 Co 9b 3.80 .
3 Ga 9b 14 Co 9b 4.30 .
3 Ga 9b 15 Co 9b 2.58 .
3 Ga 9b 16 Co 9b 4.37 .
3 Ga 9b 17 Co 9b 3.75 .
3 Ga 9b 18 Co 9b 2.58 .
3 Ga 9b 19 Co 9b 4.32 .
3 Ga 9b 20 Co 9b 2.60 .
3 Ga 9b 21 Co 9b 2.41 .
3 Ga 9b 22 Ge 3a 2.90 .
3 Ga 9b 23 Ge 3a 3.98 .
3 Ga 9b 24 Ge 3a 2.90 .
4 Ga 9b 5 Ga 9b 2.86 .
4 Ga 9b 6 Ga 9b 4.02 .
4 Ga 9b 7 Ga 9b 4.65 .
4 Ga 9b 8 Ga 9b 2.86 .
4 Ga 9b 9 Ga 9b 2.86 .
4 Ga 9b 10 Co 3a 4.30 .
4 Ga 9b 11 Co 3a 3.80 .
4 Ga 9b 12 Co 3a 4.32 .
4 Ga 9b 13 Co 9b 4.37 .
4 Ga 9b 14 Co 9b 2.58 .
4 Ga 9b 15 Co 9b 3.75 .
4 Ga 9b 16 Co 9b 2.43 .
4 Ga 9b 17 Co 9b 2.60 .
4 Ga 9b 18 Co 9b 2.45 .
4 Ga 9b 19 Co 9b 2.41 .
4 Ga 9b 20 Co 9b 2.58 .
4 Ga 9b 21 Co 9b 2.44 .
4 Ga 9b 22 Ge 3a 3.98 .
4 Ga 9b 23 Ge 3a 2.90 .
4 Ga 9b 24 Ge 3a 2.90 .
5 Ga 9b 6 Ga 9b 2.86 .
5 Ga 9b 7 Ga 9b 4.02 .
5 Ga 9b 8 Ga 9b 4.65 .
5 Ga 9b 9 Ga 9b 4.02 .
5 Ga 9b 10 Co 3a 2.58 .
5 Ga 9b 11 Co 3a 4.37 .
5 Ga 9b 12 Co 3a 2.41 .
5 Ga 9b 13 Co 9b 2.43 .
5 Ga 9b 14 Co 9b 2.45 .
5 Ga 9b 15 Co 9b 2.60 .
5 Ga 9b 16 Co 9b 3.80 .
5 Ga 9b 17 Co 9b 2.58 .
5 Ga 9b 18 Co 9b 4.30 .
5 Ga 9b 19 Co 9b 2.44 .
5 Ga 9b 20 Co 9b 3.75 .
5 Ga 9b 21 Co 9b 4.32 .
5 Ga 9b 22 Ge 3a 2.90 .
5 Ga 9b 23 Ge 3a 2.90 .
5 Ga 9b 24 Ge 3a 3.98 .
6 Ga 9b 7 Ga 9b 2.86 .
6 Ga 9b 8 Ga 9b 2.86 .
6 Ga 9b 9 Ga 9b 4.65 .
6 Ga 9b 10 Co 3a 2.58 .
6 Ga 9b 11 Co 3a 4.32 .
6 Ga 9b 12 Co 3a 2.60 .
6 Ga 9b 13 Co 9b 2.41 .
6 Ga 9b 14 Co 9b 2.45 .
6 Ga 9b 15 Co 9b 2.43 .
6 Ga 9b 16 Co 9b 2.44 .
6 Ga 9b 17 Co 9b 3.80 .
6 Ga 9b 18 Co 9b 4.30 .
6 Ga 9b 19 Co 9b 2.58 .
6 Ga 9b 20 Co 9b 4.37 .
6 Ga 9b 21 Co 9b 3.75 .
6 Ga 9b 22 Ge 3a 2.90 .
6 Ga 9b 23 Ge 3a 2.90 .
6 Ga 9b 24 Ge 3a 3.98 .
7 Ga 9b 8 Ga 9b 2.86 .
7 Ga 9b 9 Ga 9b 4.02 .
7 Ga 9b 10 Co 3a 2.45 .
7 Ga 9b 11 Co 3a 2.41 .
7 Ga 9b 12 Co 3a 2.58 .
7 Ga 9b 13 Co 9b 2.44 .
7 Ga 9b 14 Co 9b 4.30 .
7 Ga 9b 15 Co 9b 3.80 .
7 Ga 9b 16 Co 9b 4.32 .
7 Ga 9b 17 Co 9b 4.37 .
7 Ga 9b 18 Co 9b 2.58 .
7 Ga 9b 19 Co 9b 3.75 .
7 Ga 9b 20 Co 9b 2.43 .
7 Ga 9b 21 Co 9b 2.60 .
7 Ga 9b 22 Ge 3a 2.90 .
7 Ga 9b 23 Ge 3a 3.98 .
7 Ga 9b 24 Ge 3a 2.90 .
8 Ga 9b 9 Ga 9b 2.86 .
8 Ga 9b 10 Co 3a 4.30 .
8 Ga 9b 11 Co 3a 2.44 .
8 Ga 9b 12 Co 3a 3.75 .
8 Ga 9b 13 Co 9b 4.32 .
8 Ga 9b 14 Co 9b 2.58 .
8 Ga 9b 15 Co 9b 4.37 .
8 Ga 9b 16 Co 9b 2.41 .
8 Ga 9b 17 Co 9b 2.43 .
8 Ga 9b 18 Co 9b 2.45 .
8 Ga 9b 19 Co 9b 2.60 .
8 Ga 9b 20 Co 9b 3.80 .
8 Ga 9b 21 Co 9b 2.58 .
8 Ga 9b 22 Ge 3a 3.98 .
8 Ga 9b 23 Ge 3a 2.90 .
8 Ga 9b 24 Ge 3a 2.90 .
9 Ga 9b 10 Co 3a 4.30 .
9 Ga 9b 11 Co 3a 2.58 .
9 Ga 9b 12 Co 3a 4.37 .
9 Ga 9b 13 Co 9b 3.75 .
9 Ga 9b 14 Co 9b 2.58 .
9 Ga 9b 15 Co 9b 4.32 .
9 Ga 9b 16 Co 9b 2.60 .
9 Ga 9b 17 Co 9b 2.41 .
9 Ga 9b 18 Co 9b 2.45 .
9 Ga 9b 19 Co 9b 2.43 .
9 Ga 9b 20 Co 9b 2.44 .
9 Ga 9b 21 Co 9b 3.80 .
9 Ga 9b 22 Ge 3a 3.98 .
9 Ga 9b 23 Ge 3a 2.90 .
9 Ga 9b 24 Ge 3a 2.90 .
10 Co 3a 11 Co 3a 2.82 .
10 Co 3a 12 Co 3a 2.89 .
10 Co 3a 13 Co 9b 2.89 .
10 Co 3a 14 Co 9b 4.65 .
10 Co 3a 15 Co 9b 2.89 .
10 Co 3a 16 Co 9b 4.21 .
10 Co 3a 17 Co 9b 4.21 .
10 Co 3a 18 Co 9b 4.65 .
10 Co 3a 19 Co 9b 4.21 .
10 Co 3a 20 Co 9b 2.82 .
10 Co 3a 21 Co 9b 2.82 .
10 Co 3a 22 Ge 3a 3.83 .
10 Co 3a 23 Ge 3a 4.83 .
10 Co 3a 24 Ge 3a 2.35 .
11 Co 3a 12 Co 3a 2.83 .
11 Co 3a 13 Co 9b 4.18 .
11 Co 3a 14 Co 9b 4.21 .
11 Co 3a 15 Co 9b 4.65 .
11 Co 3a 16 Co 9b 4.18 .
11 Co 3a 17 Co 9b 2.83 .
11 Co 3a 18 Co 9b 2.89 .
11 Co 3a 19 Co 9b 4.65 .
11 Co 3a 20 Co 9b 2.87 .
11 Co 3a 21 Co 9b 2.87 .
11 Co 3a 22 Ge 3a 2.40 .
11 Co 3a 23 Ge 3a 4.43 .
11 Co 3a 24 Ge 3a 2.60 .
12 Co 3a 13 Co 9b 2.87 .
12 Co 3a 14 Co 9b 2.82 .
12 Co 3a 15 Co 9b 2.87 .
12 Co 3a 16 Co 9b 4.65 .
12 Co 3a 17 Co 9b 2.83 .
12 Co 3a 18 Co 9b 4.21 .
12 Co 3a 19 Co 9b 4.18 .
12 Co 3a 20 Co 9b 4.65 .
12 Co 3a 21 Co 9b 4.18 .
12 Co 3a 22 Ge 3a 2.60 .
12 Co 3a 23 Ge 3a 2.40 .
12 Co 3a 24 Ge 3a 4.43 .
13 Co 9b 14 Co 9b 2.82 .
13 Co 9b 15 Co 9b 2.87 .
13 Co 9b 16 Co 9b 4.18 .
13 Co 9b 17 Co 9b 4.65 .
13 Co 9b 18 Co 9b 4.21 .
13 Co 9b 19 Co 9b 2.83 .
13 Co 9b 20 Co 9b 2.83 .
13 Co 9b 21 Co 9b 4.65 .
13 Co 9b 22 Ge 3a 2.60 .
13 Co 9b 23 Ge 3a 2.40 .
13 Co 9b 24 Ge 3a 4.43 .
14 Co 9b 15 Co 9b 2.82 .
14 Co 9b 16 Co 9b 2.89 .
14 Co 9b 17 Co 9b 2.89 .
14 Co 9b 18 Co 9b 4.65 .
14 Co 9b 19 Co 9b 2.89 .
14 Co 9b 20 Co 9b 4.21 .
14 Co 9b 21 Co 9b 4.21 .
14 Co 9b 22 Ge 3a 2.35 .
14 Co 9b 23 Ge 3a 3.83 .
14 Co 9b 24 Ge 3a 4.83 .
15 Co 9b 16 Co 9b 2.83 .
15 Co 9b 17 Co 9b 4.18 .
15 Co 9b 18 Co 9b 4.21 .
15 Co 9b 19 Co 9b 4.65 .
15 Co 9b 20 Co 9b 4.18 .
15 Co 9b 21 Co 9b 2.83 .
15 Co 9b 22 Ge 3a 2.60 .
15 Co 9b 23 Ge 3a 2.40 .
15 Co 9b 24 Ge 3a 4.43 .
16 Co 9b 17 Co 9b 2.87 .
16 Co 9b 18 Co 9b 2.82 .
16 Co 9b 19 Co 9b 2.87 .
16 Co 9b 20 Co 9b 4.65 .
16 Co 9b 21 Co 9b 2.83 .
16 Co 9b 22 Ge 3a 4.43 .
16 Co 9b 23 Ge 3a 2.60 .
16 Co 9b 24 Ge 3a 2.40 .
17 Co 9b 18 Co 9b 2.82 .
17 Co 9b 19 Co 9b 2.87 .
17 Co 9b 20 Co 9b 4.18 .
17 Co 9b 21 Co 9b 4.65 .
17 Co 9b 22 Ge 3a 4.43 .
17 Co 9b 23 Ge 3a 2.60 .
17 Co 9b 24 Ge 3a 2.40 .
18 Co 9b 19 Co 9b 2.82 .
18 Co 9b 20 Co 9b 2.89 .
18 Co 9b 21 Co 9b 2.89 .
18 Co 9b 22 Ge 3a 4.83 .
18 Co 9b 23 Ge 3a 2.35 .
18 Co 9b 24 Ge 3a 3.83 .
19 Co 9b 20 Co 9b 2.83 .
19 Co 9b 21 Co 9b 4.18 .
19 Co 9b 22 Ge 3a 4.43 .
19 Co 9b 23 Ge 3a 2.60 .
19 Co 9b 24 Ge 3a 2.40 .
20 Co 9b 21 Co 9b 2.87 .
20 Co 9b 22 Ge 3a 2.40 .
20 Co 9b 23 Ge 3a 4.43 .
20 Co 9b 24 Ge 3a 2.60 .
21 Co 9b 22 Ge 3a 2.40 .
21 Co 9b 23 Ge 3a 4.43 .
21 Co 9b 24 Ge 3a 2.60 .
22 Ge 3a 23 Ge 3a 4.65 .
22 Ge 3a 24 Ge 3a 4.65 .
23 Ge 3a 24 Ge 3a 4.65 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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

Materials Project: mp-1224805
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