Material:

GaCo4Ge3

ID:

MMD-1866

Explore database:

Compounds with the same formula: GaCo4Ge3 (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

GaCo4Ge3

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)

6.5204

b (Å)

6.5204

c (Å)

8.1298

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

299.339

Density (g/cm3)

8.710

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-204.9 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: GaCo4Ge3

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

3.37 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.13 T (= 103.5 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 3a 0.000000 0.000000 0.341184 -0.01 . .
2 Ga 3a 0.666667 0.333333 0.674517 -0.01 . .
3 Ga 3a 0.333333 0.666667 0.007851 -0.01 . .
4 Co 3a 0.333333 0.666667 0.308132 0.31 . .
5 Co 3a 0.244730 0.257874 0.118955 0.31 . .
6 Co 3a 0.408793 0.320189 0.452288 0.31 . .
7 Co 9b 0.679811 0.088604 0.452288 0.31 . .
8 Co 9b 0.000000 0.000000 0.641466 0.31 . .
9 Co 9b 0.911396 0.591207 0.452288 0.31 . .
10 Co 9b 0.075459 0.653523 0.785622 0.31 . .
11 Co 9b 0.346477 0.421937 0.785622 0.31 . .
12 Co 9b 0.666667 0.333333 0.974799 0.31 . .
13 Co 9b 0.578063 0.924541 0.785622 0.31 . .
14 Co 9b 0.742126 0.986856 0.118955 0.31 . .
15 Co 9b 0.013144 0.755270 0.118955 0.31 . .
16 Ge 9b 0.103056 0.389330 0.553495 -0.01 . .
17 Ge 9b 0.944003 0.380393 0.220162 -0.01 . .
18 Ge 9b 0.619607 0.563611 0.220162 -0.01 . .
19 Ge 9b 0.769722 0.722663 0.886828 -0.01 . .
20 Ge 9b 0.610670 0.713726 0.553495 -0.01 . .
21 Ge 9b 0.286274 0.896944 0.553495 -0.01 . .
22 Ge 9b 0.436389 0.055997 0.220162 -0.01 . .
23 Ge 9b 0.277337 0.047059 0.886828 -0.01 . .
24 Ge 9b 0.952941 0.230278 0.886828 -0.01 . .
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 3a 2 Ga 3a 4.64 .
1 Ga 3a 3 Ga 3a 4.64 .
1 Ga 3a 4 Co 3a 3.77 .
1 Ga 3a 5 Co 3a 2.44 .
1 Ga 3a 6 Co 3a 2.59 .
1 Ga 3a 7 Co 9b 2.59 .
1 Ga 3a 8 Co 9b 2.44 .
1 Ga 3a 9 Co 9b 2.59 .
1 Ga 3a 10 Co 9b 4.42 .
1 Ga 3a 11 Co 9b 4.42 .
1 Ga 3a 12 Co 9b 4.80 .
1 Ga 3a 13 Co 9b 4.42 .
1 Ga 3a 14 Co 9b 2.44 .
1 Ga 3a 15 Co 9b 2.44 .
1 Ga 3a 16 Ge 9b 2.86 .
1 Ga 3a 17 Ge 9b 2.86 .
1 Ga 3a 18 Ge 9b 2.86 .
1 Ga 3a 19 Ge 9b 4.06 .
1 Ga 3a 20 Ge 9b 2.86 .
1 Ga 3a 21 Ge 9b 2.86 .
1 Ga 3a 22 Ge 9b 2.86 .
1 Ga 3a 23 Ge 9b 4.06 .
1 Ga 3a 24 Ge 9b 4.06 .
2 Ga 3a 3 Ga 3a 4.64 .
2 Ga 3a 4 Co 3a 4.80 .
2 Ga 3a 5 Co 3a 4.42 .
2 Ga 3a 6 Co 3a 2.44 .
2 Ga 3a 7 Co 9b 2.44 .
2 Ga 3a 8 Co 9b 3.77 .
2 Ga 3a 9 Co 9b 2.44 .
2 Ga 3a 10 Co 9b 2.59 .
2 Ga 3a 11 Co 9b 2.59 .
2 Ga 3a 12 Co 9b 2.44 .
2 Ga 3a 13 Co 9b 2.59 .
2 Ga 3a 14 Co 9b 4.42 .
2 Ga 3a 15 Co 9b 4.42 .
2 Ga 3a 16 Ge 9b 2.86 .
2 Ga 3a 17 Ge 9b 4.06 .
2 Ga 3a 18 Ge 9b 4.06 .
2 Ga 3a 19 Ge 9b 2.86 .
2 Ga 3a 20 Ge 9b 2.86 .
2 Ga 3a 21 Ge 9b 2.86 .
2 Ga 3a 22 Ge 9b 4.06 .
2 Ga 3a 23 Ge 9b 2.86 .
2 Ga 3a 24 Ge 9b 2.86 .
3 Ga 3a 4 Co 3a 2.44 .
3 Ga 3a 5 Co 3a 2.59 .
3 Ga 3a 6 Co 3a 4.42 .
3 Ga 3a 7 Co 9b 4.42 .
3 Ga 3a 8 Co 9b 4.80 .
3 Ga 3a 9 Co 9b 4.42 .
3 Ga 3a 10 Co 9b 2.44 .
3 Ga 3a 11 Co 9b 2.44 .
3 Ga 3a 12 Co 9b 3.77 .
3 Ga 3a 13 Co 9b 2.44 .
3 Ga 3a 14 Co 9b 2.59 .
3 Ga 3a 15 Co 9b 2.59 .
3 Ga 3a 16 Ge 9b 4.06 .
3 Ga 3a 17 Ge 9b 2.86 .
3 Ga 3a 18 Ge 9b 2.86 .
3 Ga 3a 19 Ge 9b 2.86 .
3 Ga 3a 20 Ge 9b 4.06 .
3 Ga 3a 21 Ge 9b 4.06 .
3 Ga 3a 22 Ge 9b 2.86 .
3 Ga 3a 23 Ge 9b 2.86 .
3 Ga 3a 24 Ge 9b 2.86 .
4 Co 3a 5 Co 3a 2.87 .
4 Co 3a 6 Co 3a 2.80 .
4 Co 3a 7 Co 9b 2.80 .
4 Co 3a 8 Co 9b 4.64 .
4 Co 3a 9 Co 9b 2.80 .
4 Co 3a 10 Co 9b 4.21 .
4 Co 3a 11 Co 9b 4.21 .
4 Co 3a 12 Co 9b 4.64 .
4 Co 3a 13 Co 9b 4.21 .
4 Co 3a 14 Co 9b 2.87 .
4 Co 3a 15 Co 9b 2.87 .
4 Co 3a 16 Ge 9b 2.61 .
4 Co 3a 17 Ge 9b 2.39 .
4 Co 3a 18 Ge 9b 2.39 .
4 Co 3a 19 Ge 9b 4.35 .
4 Co 3a 20 Ge 9b 2.61 .
4 Co 3a 21 Ge 9b 2.61 .
4 Co 3a 22 Ge 9b 2.39 .
4 Co 3a 23 Ge 9b 4.35 .
4 Co 3a 24 Ge 9b 4.35 .
5 Co 3a 6 Co 3a 2.87 .
5 Co 3a 7 Co 9b 4.25 .
5 Co 3a 8 Co 9b 4.21 .
5 Co 3a 9 Co 9b 4.64 .
5 Co 3a 10 Co 9b 4.25 .
5 Co 3a 11 Co 9b 2.87 .
5 Co 3a 12 Co 9b 2.80 .
5 Co 3a 13 Co 9b 4.64 .
5 Co 3a 14 Co 9b 2.84 .
5 Co 3a 15 Co 9b 2.84 .
5 Co 3a 16 Ge 9b 3.85 .
5 Co 3a 17 Ge 9b 2.59 .
5 Co 3a 18 Ge 9b 2.40 .
5 Co 3a 19 Ge 9b 3.75 .
5 Co 3a 20 Ge 9b 4.46 .
5 Co 3a 21 Ge 9b 4.33 .
5 Co 3a 22 Ge 9b 2.37 .
5 Co 3a 23 Ge 9b 2.41 .
5 Co 3a 24 Ge 9b 2.62 .
6 Co 3a 7 Co 9b 2.84 .
6 Co 3a 8 Co 9b 2.87 .
6 Co 3a 9 Co 9b 2.84 .
6 Co 3a 10 Co 9b 4.64 .
6 Co 3a 11 Co 9b 2.87 .
6 Co 3a 12 Co 9b 4.21 .
6 Co 3a 13 Co 9b 4.25 .
6 Co 3a 14 Co 9b 4.64 .
6 Co 3a 15 Co 9b 4.25 .
6 Co 3a 16 Ge 9b 2.40 .
6 Co 3a 17 Ge 9b 3.75 .
6 Co 3a 18 Ge 9b 2.41 .
6 Co 3a 19 Ge 9b 4.33 .
6 Co 3a 20 Ge 9b 2.37 .
6 Co 3a 21 Ge 9b 2.59 .
6 Co 3a 22 Ge 9b 2.62 .
6 Co 3a 23 Ge 9b 3.85 .
6 Co 3a 24 Ge 9b 4.46 .
7 Co 9b 8 Co 9b 2.87 .
7 Co 9b 9 Co 9b 2.84 .
7 Co 9b 10 Co 9b 4.25 .
7 Co 9b 11 Co 9b 4.64 .
7 Co 9b 12 Co 9b 4.21 .
7 Co 9b 13 Co 9b 2.87 .
7 Co 9b 14 Co 9b 2.87 .
7 Co 9b 15 Co 9b 4.64 .
7 Co 9b 16 Ge 9b 2.59 .
7 Co 9b 17 Ge 9b 2.62 .
7 Co 9b 18 Ge 9b 3.75 .
7 Co 9b 19 Ge 9b 4.46 .
7 Co 9b 20 Ge 9b 2.40 .
7 Co 9b 21 Ge 9b 2.37 .
7 Co 9b 22 Ge 9b 2.41 .
7 Co 9b 23 Ge 9b 4.33 .
7 Co 9b 24 Ge 9b 3.85 .
8 Co 9b 9 Co 9b 2.87 .
8 Co 9b 10 Co 9b 2.80 .
8 Co 9b 11 Co 9b 2.80 .
8 Co 9b 12 Co 9b 4.64 .
8 Co 9b 13 Co 9b 2.80 .
8 Co 9b 14 Co 9b 4.21 .
8 Co 9b 15 Co 9b 4.21 .
8 Co 9b 16 Ge 9b 2.39 .
8 Co 9b 17 Ge 9b 4.35 .
8 Co 9b 18 Ge 9b 4.35 .
8 Co 9b 19 Ge 9b 2.61 .
8 Co 9b 20 Ge 9b 2.39 .
8 Co 9b 21 Ge 9b 2.39 .
8 Co 9b 22 Ge 9b 4.35 .
8 Co 9b 23 Ge 9b 2.61 .
8 Co 9b 24 Ge 9b 2.61 .
9 Co 9b 10 Co 9b 2.87 .
9 Co 9b 11 Co 9b 4.25 .
9 Co 9b 12 Co 9b 4.21 .
9 Co 9b 13 Co 9b 4.64 .
9 Co 9b 14 Co 9b 4.25 .
9 Co 9b 15 Co 9b 2.87 .
9 Co 9b 16 Ge 9b 2.37 .
9 Co 9b 17 Ge 9b 2.41 .
9 Co 9b 18 Ge 9b 2.62 .
9 Co 9b 19 Ge 9b 3.85 .
9 Co 9b 20 Ge 9b 2.59 .
9 Co 9b 21 Ge 9b 2.40 .
9 Co 9b 22 Ge 9b 3.75 .
9 Co 9b 23 Ge 9b 4.46 .
9 Co 9b 24 Ge 9b 4.33 .
10 Co 9b 11 Co 9b 2.84 .
10 Co 9b 12 Co 9b 2.87 .
10 Co 9b 13 Co 9b 2.84 .
10 Co 9b 14 Co 9b 4.64 .
10 Co 9b 15 Co 9b 2.87 .
10 Co 9b 16 Ge 9b 2.62 .
10 Co 9b 17 Ge 9b 3.85 .
10 Co 9b 18 Ge 9b 4.46 .
10 Co 9b 19 Ge 9b 2.40 .
10 Co 9b 20 Ge 9b 3.75 .
10 Co 9b 21 Ge 9b 2.41 .
10 Co 9b 22 Ge 9b 4.33 .
10 Co 9b 23 Ge 9b 2.37 .
10 Co 9b 24 Ge 9b 2.59 .
11 Co 9b 12 Co 9b 2.87 .
11 Co 9b 13 Co 9b 2.84 .
11 Co 9b 14 Co 9b 4.25 .
11 Co 9b 15 Co 9b 4.64 .
11 Co 9b 16 Ge 9b 2.41 .
11 Co 9b 17 Ge 9b 4.33 .
11 Co 9b 18 Ge 9b 3.85 .
11 Co 9b 19 Ge 9b 2.59 .
11 Co 9b 20 Ge 9b 2.62 .
11 Co 9b 21 Ge 9b 3.75 .
11 Co 9b 22 Ge 9b 4.46 .
11 Co 9b 23 Ge 9b 2.40 .
11 Co 9b 24 Ge 9b 2.37 .
12 Co 9b 13 Co 9b 2.87 .
12 Co 9b 14 Co 9b 2.80 .
12 Co 9b 15 Co 9b 2.80 .
12 Co 9b 16 Ge 9b 4.35 .
12 Co 9b 17 Ge 9b 2.61 .
12 Co 9b 18 Ge 9b 2.61 .
12 Co 9b 19 Ge 9b 2.39 .
12 Co 9b 20 Ge 9b 4.35 .
12 Co 9b 21 Ge 9b 4.35 .
12 Co 9b 22 Ge 9b 2.61 .
12 Co 9b 23 Ge 9b 2.39 .
12 Co 9b 24 Ge 9b 2.39 .
13 Co 9b 14 Co 9b 2.87 .
13 Co 9b 15 Co 9b 4.25 .
13 Co 9b 16 Ge 9b 3.75 .
13 Co 9b 17 Ge 9b 4.46 .
13 Co 9b 18 Ge 9b 4.33 .
13 Co 9b 19 Ge 9b 2.37 .
13 Co 9b 20 Ge 9b 2.41 .
13 Co 9b 21 Ge 9b 2.62 .
13 Co 9b 22 Ge 9b 3.85 .
13 Co 9b 23 Ge 9b 2.59 .
13 Co 9b 24 Ge 9b 2.40 .
14 Co 9b 15 Co 9b 2.84 .
14 Co 9b 16 Ge 9b 4.33 .
14 Co 9b 17 Ge 9b 2.37 .
14 Co 9b 18 Ge 9b 2.59 .
14 Co 9b 19 Ge 9b 2.62 .
14 Co 9b 20 Ge 9b 3.85 .
14 Co 9b 21 Ge 9b 4.46 .
14 Co 9b 22 Ge 9b 2.40 .
14 Co 9b 23 Ge 9b 3.75 .
14 Co 9b 24 Ge 9b 2.41 .
15 Co 9b 16 Ge 9b 4.46 .
15 Co 9b 17 Ge 9b 2.40 .
15 Co 9b 18 Ge 9b 2.37 .
15 Co 9b 19 Ge 9b 2.41 .
15 Co 9b 20 Ge 9b 4.33 .
15 Co 9b 21 Ge 9b 3.85 .
15 Co 9b 22 Ge 9b 2.59 .
15 Co 9b 23 Ge 9b 2.62 .
15 Co 9b 24 Ge 9b 3.75 .
16 Ge 9b 17 Ge 9b 2.89 .
16 Ge 9b 18 Ge 9b 4.02 .
16 Ge 9b 19 Ge 9b 4.64 .
16 Ge 9b 20 Ge 9b 2.90 .
16 Ge 9b 21 Ge 9b 2.90 .
16 Ge 9b 22 Ge 9b 4.64 .
16 Ge 9b 23 Ge 9b 4.02 .
16 Ge 9b 24 Ge 9b 2.89 .
17 Ge 9b 18 Ge 9b 2.90 .
17 Ge 9b 19 Ge 9b 4.02 .
17 Ge 9b 20 Ge 9b 4.64 .
17 Ge 9b 21 Ge 9b 4.02 .
17 Ge 9b 22 Ge 9b 2.90 .
17 Ge 9b 23 Ge 9b 4.64 .
17 Ge 9b 24 Ge 9b 2.89 .
18 Ge 9b 19 Ge 9b 2.89 .
18 Ge 9b 20 Ge 9b 2.89 .
18 Ge 9b 21 Ge 9b 4.64 .
18 Ge 9b 22 Ge 9b 2.90 .
18 Ge 9b 23 Ge 9b 4.02 .
18 Ge 9b 24 Ge 9b 4.64 .
19 Ge 9b 20 Ge 9b 2.89 .
19 Ge 9b 21 Ge 9b 4.02 .
19 Ge 9b 22 Ge 9b 4.64 .
19 Ge 9b 23 Ge 9b 2.90 .
19 Ge 9b 24 Ge 9b 2.90 .
20 Ge 9b 21 Ge 9b 2.90 .
20 Ge 9b 22 Ge 9b 4.02 .
20 Ge 9b 23 Ge 9b 4.64 .
20 Ge 9b 24 Ge 9b 4.02 .
21 Ge 9b 22 Ge 9b 2.89 .
21 Ge 9b 23 Ge 9b 2.89 .
21 Ge 9b 24 Ge 9b 4.64 .
22 Ge 9b 23 Ge 9b 2.89 .
22 Ge 9b 24 Ge 9b 4.02 .
23 Ge 9b 24 Ge 9b 2.90 .
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-1224863
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