Material:

GaNi4Ge3

ID:

MMD-3288

Explore database:

Compounds with the same formula: GaNi4Ge3 (3 entries found)
Compounds with the same elements: Ga-Ni-Ge (8 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

GaNi4Ge3

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)

6.6023

b (Å)

6.6023

c (Å)

8.2182

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

310.235

Density (g/cm3)

8.389

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-223.7 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: GaNi4Ge3

3 entries found

Compounds with the same elements: Ga-Ni-Ge

8 entries found

Binary compounds in Ga-Ni system

13 entries found

Binary compounds in Ga-Ge system

No entries found

Binary compounds in Ni-Ge system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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 0.343522 0.00 . .
2 Ga 3a 0.666667 0.333333 0.676856 0.00 . .
3 Ga 3a 0.333333 0.666667 0.010189 0.00 . .
4 Ni 3a 0.333333 0.666667 0.308221 0.00 . .
5 Ni 3a 0.240757 0.258005 0.119107 -0.00 . .
6 Ni 3a 0.408662 0.316086 0.452440 -0.00 . .
7 Ni 9b 0.683914 0.092576 0.452440 -0.00 . .
8 Ni 9b 0.000000 0.000000 0.641554 0.00 . .
9 Ni 9b 0.907424 0.591338 0.452440 -0.00 . .
10 Ni 9b 0.075328 0.649419 0.785773 -0.00 . .
11 Ni 9b 0.350581 0.425909 0.785773 -0.00 . .
12 Ni 9b 0.666667 0.333333 0.974888 0.00 . .
13 Ni 9b 0.574091 0.924672 0.785773 -0.00 . .
14 Ni 9b 0.741995 0.982752 0.119107 -0.00 . .
15 Ni 9b 0.017248 0.759243 0.119107 -0.00 . .
16 Ge 9b 0.101854 0.391626 0.552534 0.00 . .
17 Ge 9b 0.941707 0.376895 0.219201 0.00 . .
18 Ge 9b 0.623105 0.564812 0.219201 0.00 . .
19 Ge 9b 0.768521 0.724959 0.885868 0.00 . .
20 Ge 9b 0.608374 0.710228 0.552534 0.00 . .
21 Ge 9b 0.289772 0.898146 0.552534 0.00 . .
22 Ge 9b 0.435188 0.058293 0.219201 0.00 . .
23 Ge 9b 0.275041 0.043562 0.885868 0.00 . .
24 Ge 9b 0.956438 0.231479 0.885868 0.00 . .
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 4.69 .
1 Ga 3a 3 Ga 3a 4.69 .
1 Ga 3a 4 Ni 3a 3.82 .
1 Ga 3a 5 Ni 3a 2.47 .
1 Ga 3a 6 Ni 3a 2.61 .
1 Ga 3a 7 Ni 9b 2.61 .
1 Ga 3a 8 Ni 9b 2.45 .
1 Ga 3a 9 Ni 9b 2.61 .
1 Ga 3a 10 Ni 9b 4.47 .
1 Ga 3a 11 Ni 9b 4.47 .
1 Ga 3a 12 Ni 9b 4.87 .
1 Ga 3a 13 Ni 9b 4.47 .
1 Ga 3a 14 Ni 9b 2.47 .
1 Ga 3a 15 Ni 9b 2.47 .
1 Ga 3a 16 Ge 9b 2.89 .
1 Ga 3a 17 Ge 9b 2.89 .
1 Ga 3a 18 Ge 9b 2.89 .
1 Ga 3a 19 Ge 9b 4.12 .
1 Ga 3a 20 Ge 9b 2.89 .
1 Ga 3a 21 Ge 9b 2.89 .
1 Ga 3a 22 Ge 9b 2.89 .
1 Ga 3a 23 Ge 9b 4.12 .
1 Ga 3a 24 Ge 9b 4.12 .
2 Ga 3a 3 Ga 3a 4.69 .
2 Ga 3a 4 Ni 3a 4.87 .
2 Ga 3a 5 Ni 3a 4.47 .
2 Ga 3a 6 Ni 3a 2.47 .
2 Ga 3a 7 Ni 9b 2.47 .
2 Ga 3a 8 Ni 9b 3.82 .
2 Ga 3a 9 Ni 9b 2.47 .
2 Ga 3a 10 Ni 9b 2.61 .
2 Ga 3a 11 Ni 9b 2.61 .
2 Ga 3a 12 Ni 9b 2.45 .
2 Ga 3a 13 Ni 9b 2.61 .
2 Ga 3a 14 Ni 9b 4.47 .
2 Ga 3a 15 Ni 9b 4.47 .
2 Ga 3a 16 Ge 9b 2.89 .
2 Ga 3a 17 Ge 9b 4.12 .
2 Ga 3a 18 Ge 9b 4.12 .
2 Ga 3a 19 Ge 9b 2.89 .
2 Ga 3a 20 Ge 9b 2.89 .
2 Ga 3a 21 Ge 9b 2.89 .
2 Ga 3a 22 Ge 9b 4.12 .
2 Ga 3a 23 Ge 9b 2.89 .
2 Ga 3a 24 Ge 9b 2.89 .
3 Ga 3a 4 Ni 3a 2.45 .
3 Ga 3a 5 Ni 3a 2.61 .
3 Ga 3a 6 Ni 3a 4.47 .
3 Ga 3a 7 Ni 9b 4.47 .
3 Ga 3a 8 Ni 9b 4.87 .
3 Ga 3a 9 Ni 9b 4.47 .
3 Ga 3a 10 Ni 9b 2.47 .
3 Ga 3a 11 Ni 9b 2.47 .
3 Ga 3a 12 Ni 9b 3.82 .
3 Ga 3a 13 Ni 9b 2.47 .
3 Ga 3a 14 Ni 9b 2.61 .
3 Ga 3a 15 Ni 9b 2.61 .
3 Ga 3a 16 Ge 9b 4.12 .
3 Ga 3a 17 Ge 9b 2.89 .
3 Ga 3a 18 Ge 9b 2.89 .
3 Ga 3a 19 Ge 9b 2.89 .
3 Ga 3a 20 Ge 9b 4.12 .
3 Ga 3a 21 Ge 9b 4.12 .
3 Ga 3a 22 Ge 9b 2.89 .
3 Ga 3a 23 Ge 9b 2.89 .
3 Ga 3a 24 Ge 9b 2.89 .
4 Ni 3a 5 Ni 3a 2.90 .
4 Ni 3a 6 Ni 3a 2.86 .
4 Ni 3a 7 Ni 9b 2.86 .
4 Ni 3a 8 Ni 9b 4.69 .
4 Ni 3a 9 Ni 9b 2.86 .
4 Ni 3a 10 Ni 9b 4.26 .
4 Ni 3a 11 Ni 9b 4.26 .
4 Ni 3a 12 Ni 9b 4.69 .
4 Ni 3a 13 Ni 9b 4.26 .
4 Ni 3a 14 Ni 9b 2.90 .
4 Ni 3a 15 Ni 9b 2.90 .
4 Ni 3a 16 Ge 9b 2.62 .
4 Ni 3a 17 Ge 9b 2.44 .
4 Ni 3a 18 Ge 9b 2.44 .
4 Ni 3a 19 Ge 9b 4.40 .
4 Ni 3a 20 Ge 9b 2.62 .
4 Ni 3a 21 Ge 9b 2.62 .
4 Ni 3a 22 Ge 9b 2.44 .
4 Ni 3a 23 Ge 9b 4.40 .
4 Ni 3a 24 Ge 9b 4.40 .
5 Ni 3a 6 Ni 3a 2.91 .
5 Ni 3a 7 Ni 9b 4.27 .
5 Ni 3a 8 Ni 9b 4.26 .
5 Ni 3a 9 Ni 9b 4.69 .
5 Ni 3a 10 Ni 9b 4.27 .
5 Ni 3a 11 Ni 9b 2.91 .
5 Ni 3a 12 Ni 9b 2.86 .
5 Ni 3a 13 Ni 9b 4.69 .
5 Ni 3a 14 Ni 9b 2.86 .
5 Ni 3a 15 Ni 9b 2.86 .
5 Ni 3a 16 Ge 9b 3.89 .
5 Ni 3a 17 Ge 9b 2.60 .
5 Ni 3a 18 Ge 9b 2.46 .
5 Ni 3a 19 Ge 9b 3.82 .
5 Ni 3a 20 Ge 9b 4.50 .
5 Ni 3a 21 Ge 9b 4.38 .
5 Ni 3a 22 Ge 9b 2.40 .
5 Ni 3a 23 Ge 9b 2.46 .
5 Ni 3a 24 Ge 9b 2.63 .
6 Ni 3a 7 Ni 9b 2.86 .
6 Ni 3a 8 Ni 9b 2.90 .
6 Ni 3a 9 Ni 9b 2.86 .
6 Ni 3a 10 Ni 9b 4.69 .
6 Ni 3a 11 Ni 9b 2.91 .
6 Ni 3a 12 Ni 9b 4.26 .
6 Ni 3a 13 Ni 9b 4.27 .
6 Ni 3a 14 Ni 9b 4.69 .
6 Ni 3a 15 Ni 9b 4.27 .
6 Ni 3a 16 Ge 9b 2.46 .
6 Ni 3a 17 Ge 9b 3.82 .
6 Ni 3a 18 Ge 9b 2.46 .
6 Ni 3a 19 Ge 9b 4.38 .
6 Ni 3a 20 Ge 9b 2.40 .
6 Ni 3a 21 Ge 9b 2.60 .
6 Ni 3a 22 Ge 9b 2.63 .
6 Ni 3a 23 Ge 9b 3.89 .
6 Ni 3a 24 Ge 9b 4.50 .
7 Ni 9b 8 Ni 9b 2.90 .
7 Ni 9b 9 Ni 9b 2.86 .
7 Ni 9b 10 Ni 9b 4.27 .
7 Ni 9b 11 Ni 9b 4.69 .
7 Ni 9b 12 Ni 9b 4.26 .
7 Ni 9b 13 Ni 9b 2.91 .
7 Ni 9b 14 Ni 9b 2.91 .
7 Ni 9b 15 Ni 9b 4.69 .
7 Ni 9b 16 Ge 9b 2.60 .
7 Ni 9b 17 Ge 9b 2.63 .
7 Ni 9b 18 Ge 9b 3.82 .
7 Ni 9b 19 Ge 9b 4.50 .
7 Ni 9b 20 Ge 9b 2.46 .
7 Ni 9b 21 Ge 9b 2.40 .
7 Ni 9b 22 Ge 9b 2.46 .
7 Ni 9b 23 Ge 9b 4.38 .
7 Ni 9b 24 Ge 9b 3.89 .
8 Ni 9b 9 Ni 9b 2.90 .
8 Ni 9b 10 Ni 9b 2.86 .
8 Ni 9b 11 Ni 9b 2.86 .
8 Ni 9b 12 Ni 9b 4.69 .
8 Ni 9b 13 Ni 9b 2.86 .
8 Ni 9b 14 Ni 9b 4.26 .
8 Ni 9b 15 Ni 9b 4.26 .
8 Ni 9b 16 Ge 9b 2.44 .
8 Ni 9b 17 Ge 9b 4.40 .
8 Ni 9b 18 Ge 9b 4.40 .
8 Ni 9b 19 Ge 9b 2.62 .
8 Ni 9b 20 Ge 9b 2.44 .
8 Ni 9b 21 Ge 9b 2.44 .
8 Ni 9b 22 Ge 9b 4.40 .
8 Ni 9b 23 Ge 9b 2.62 .
8 Ni 9b 24 Ge 9b 2.62 .
9 Ni 9b 10 Ni 9b 2.91 .
9 Ni 9b 11 Ni 9b 4.27 .
9 Ni 9b 12 Ni 9b 4.26 .
9 Ni 9b 13 Ni 9b 4.69 .
9 Ni 9b 14 Ni 9b 4.27 .
9 Ni 9b 15 Ni 9b 2.91 .
9 Ni 9b 16 Ge 9b 2.40 .
9 Ni 9b 17 Ge 9b 2.46 .
9 Ni 9b 18 Ge 9b 2.63 .
9 Ni 9b 19 Ge 9b 3.89 .
9 Ni 9b 20 Ge 9b 2.60 .
9 Ni 9b 21 Ge 9b 2.46 .
9 Ni 9b 22 Ge 9b 3.82 .
9 Ni 9b 23 Ge 9b 4.50 .
9 Ni 9b 24 Ge 9b 4.38 .
10 Ni 9b 11 Ni 9b 2.86 .
10 Ni 9b 12 Ni 9b 2.90 .
10 Ni 9b 13 Ni 9b 2.86 .
10 Ni 9b 14 Ni 9b 4.69 .
10 Ni 9b 15 Ni 9b 2.91 .
10 Ni 9b 16 Ge 9b 2.63 .
10 Ni 9b 17 Ge 9b 3.89 .
10 Ni 9b 18 Ge 9b 4.50 .
10 Ni 9b 19 Ge 9b 2.46 .
10 Ni 9b 20 Ge 9b 3.82 .
10 Ni 9b 21 Ge 9b 2.46 .
10 Ni 9b 22 Ge 9b 4.38 .
10 Ni 9b 23 Ge 9b 2.40 .
10 Ni 9b 24 Ge 9b 2.60 .
11 Ni 9b 12 Ni 9b 2.90 .
11 Ni 9b 13 Ni 9b 2.86 .
11 Ni 9b 14 Ni 9b 4.27 .
11 Ni 9b 15 Ni 9b 4.69 .
11 Ni 9b 16 Ge 9b 2.46 .
11 Ni 9b 17 Ge 9b 4.38 .
11 Ni 9b 18 Ge 9b 3.89 .
11 Ni 9b 19 Ge 9b 2.60 .
11 Ni 9b 20 Ge 9b 2.63 .
11 Ni 9b 21 Ge 9b 3.82 .
11 Ni 9b 22 Ge 9b 4.50 .
11 Ni 9b 23 Ge 9b 2.46 .
11 Ni 9b 24 Ge 9b 2.40 .
12 Ni 9b 13 Ni 9b 2.90 .
12 Ni 9b 14 Ni 9b 2.86 .
12 Ni 9b 15 Ni 9b 2.86 .
12 Ni 9b 16 Ge 9b 4.40 .
12 Ni 9b 17 Ge 9b 2.62 .
12 Ni 9b 18 Ge 9b 2.62 .
12 Ni 9b 19 Ge 9b 2.44 .
12 Ni 9b 20 Ge 9b 4.40 .
12 Ni 9b 21 Ge 9b 4.40 .
12 Ni 9b 22 Ge 9b 2.62 .
12 Ni 9b 23 Ge 9b 2.44 .
12 Ni 9b 24 Ge 9b 2.44 .
13 Ni 9b 14 Ni 9b 2.91 .
13 Ni 9b 15 Ni 9b 4.27 .
13 Ni 9b 16 Ge 9b 3.82 .
13 Ni 9b 17 Ge 9b 4.50 .
13 Ni 9b 18 Ge 9b 4.38 .
13 Ni 9b 19 Ge 9b 2.40 .
13 Ni 9b 20 Ge 9b 2.46 .
13 Ni 9b 21 Ge 9b 2.63 .
13 Ni 9b 22 Ge 9b 3.89 .
13 Ni 9b 23 Ge 9b 2.60 .
13 Ni 9b 24 Ge 9b 2.46 .
14 Ni 9b 15 Ni 9b 2.86 .
14 Ni 9b 16 Ge 9b 4.38 .
14 Ni 9b 17 Ge 9b 2.40 .
14 Ni 9b 18 Ge 9b 2.60 .
14 Ni 9b 19 Ge 9b 2.63 .
14 Ni 9b 20 Ge 9b 3.89 .
14 Ni 9b 21 Ge 9b 4.50 .
14 Ni 9b 22 Ge 9b 2.46 .
14 Ni 9b 23 Ge 9b 3.82 .
14 Ni 9b 24 Ge 9b 2.46 .
15 Ni 9b 16 Ge 9b 4.50 .
15 Ni 9b 17 Ge 9b 2.46 .
15 Ni 9b 18 Ge 9b 2.40 .
15 Ni 9b 19 Ge 9b 2.46 .
15 Ni 9b 20 Ge 9b 4.38 .
15 Ni 9b 21 Ge 9b 3.89 .
15 Ni 9b 22 Ge 9b 2.60 .
15 Ni 9b 23 Ge 9b 2.63 .
15 Ni 9b 24 Ge 9b 3.82 .
16 Ge 9b 17 Ge 9b 2.92 .
16 Ge 9b 18 Ge 9b 4.09 .
16 Ge 9b 19 Ge 9b 4.69 .
16 Ge 9b 20 Ge 9b 2.93 .
16 Ge 9b 21 Ge 9b 2.93 .
16 Ge 9b 22 Ge 9b 4.69 .
16 Ge 9b 23 Ge 9b 4.09 .
16 Ge 9b 24 Ge 9b 2.92 .
17 Ge 9b 18 Ge 9b 2.93 .
17 Ge 9b 19 Ge 9b 4.09 .
17 Ge 9b 20 Ge 9b 4.69 .
17 Ge 9b 21 Ge 9b 4.09 .
17 Ge 9b 22 Ge 9b 2.93 .
17 Ge 9b 23 Ge 9b 4.69 .
17 Ge 9b 24 Ge 9b 2.92 .
18 Ge 9b 19 Ge 9b 2.92 .
18 Ge 9b 20 Ge 9b 2.92 .
18 Ge 9b 21 Ge 9b 4.69 .
18 Ge 9b 22 Ge 9b 2.93 .
18 Ge 9b 23 Ge 9b 4.09 .
18 Ge 9b 24 Ge 9b 4.69 .
19 Ge 9b 20 Ge 9b 2.92 .
19 Ge 9b 21 Ge 9b 4.09 .
19 Ge 9b 22 Ge 9b 4.69 .
19 Ge 9b 23 Ge 9b 2.93 .
19 Ge 9b 24 Ge 9b 2.93 .
20 Ge 9b 21 Ge 9b 2.93 .
20 Ge 9b 22 Ge 9b 4.09 .
20 Ge 9b 23 Ge 9b 4.69 .
20 Ge 9b 24 Ge 9b 4.09 .
21 Ge 9b 22 Ge 9b 2.92 .
21 Ge 9b 23 Ge 9b 2.92 .
21 Ge 9b 24 Ge 9b 4.69 .
22 Ge 9b 23 Ge 9b 2.92 .
22 Ge 9b 24 Ge 9b 4.09 .
23 Ge 9b 24 Ge 9b 2.93 .
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-1224859
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