Material:

GaNi2Ge3

ID:

MMD-3290

Explore database:

Compounds with the same formula: GaNi2Ge3 (1 entry 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

orthorhombic

Space group number

20

Hermann-Mauguin

C222_1

Hall

C 2c 2

Point group

222

Structure data:

Normalized formula

GaNi2Ge3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.7443

b (Å)

10.8771

c (Å)

5.7398

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

358.630

Density (g/cm3)

7.502

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-220.5 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: GaNi2Ge3

1 entry 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 4a 0.750278 0.000000 0.000000 -0.00 . .
2 Ga 4a 0.249722 0.000000 0.500000 -0.00 . .
3 Ga 4a 0.250278 0.500000 0.000000 -0.00 . .
4 Ga 4a 0.749722 0.500000 0.500000 -0.00 . .
5 Ni 4b 0.000000 0.634298 0.250000 0.00 . .
6 Ni 4b 0.500000 0.634149 0.750000 0.00 . .
7 Ni 4b 0.000000 0.865851 0.250000 0.00 . .
8 Ni 4b 0.500000 0.865702 0.750000 -0.00 . .
9 Ni 4b 0.500000 0.134298 0.250000 -0.00 . .
10 Ni 4b 0.000000 0.134149 0.750000 0.00 . .
11 Ni 4b 0.500000 0.365851 0.250000 0.00 . .
12 Ni 4b 0.000000 0.365702 0.750000 0.00 . .
13 Ge 4a 0.249812 0.000000 0.000000 -0.00 . .
14 Ge 4a 0.750188 0.000000 0.500000 -0.00 . .
15 Ge 4a 0.156584 0.749535 0.906792 0.00 . .
16 Ge 4a 0.843416 0.749535 0.593208 0.00 . .
17 Ge 8c 0.656584 0.750465 0.093208 0.00 . .
18 Ge 8c 0.343416 0.750465 0.406792 0.00 . .
19 Ge 8c 0.749812 0.500000 0.000000 -0.00 . .
20 Ge 8c 0.250188 0.500000 0.500000 -0.00 . .
21 Ge 8c 0.656584 0.249535 0.906792 0.00 . .
22 Ge 8c 0.343416 0.249535 0.593208 0.00 . .
23 Ge 8c 0.156584 0.250465 0.093208 0.00 . .
24 Ge 8c 0.843416 0.250465 0.406792 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 4a 2 Ga 4a 4.06 .
1 Ga 4a 3 Ga 4a 6.15 .
1 Ga 4a 4 Ga 4a 6.15 .
1 Ga 4a 5 Ni 4b 4.47 .
1 Ga 4a 6 Ni 4b 4.47 .
1 Ga 4a 7 Ni 4b 2.50 .
1 Ga 4a 8 Ni 4b 2.50 .
1 Ga 4a 9 Ni 4b 2.50 .
1 Ga 4a 10 Ni 4b 2.50 .
1 Ga 4a 11 Ni 4b 4.47 .
1 Ga 4a 12 Ni 4b 4.47 .
1 Ga 4a 13 Ge 4a 2.87 .
1 Ga 4a 14 Ge 4a 2.87 .
1 Ga 4a 15 Ge 4a 3.63 .
1 Ga 4a 16 Ge 4a 3.63 .
1 Ga 4a 17 Ge 8c 2.82 .
1 Ga 4a 18 Ge 8c 4.28 .
1 Ga 4a 19 Ge 8c 5.44 .
1 Ga 4a 20 Ge 8c 6.79 .
1 Ga 4a 21 Ge 8c 2.82 .
1 Ga 4a 22 Ge 8c 4.28 .
1 Ga 4a 23 Ge 8c 3.63 .
1 Ga 4a 24 Ge 8c 3.63 .
2 Ga 4a 3 Ga 4a 6.15 .
2 Ga 4a 4 Ga 4a 6.15 .
2 Ga 4a 5 Ni 4b 4.47 .
2 Ga 4a 6 Ni 4b 4.47 .
2 Ga 4a 7 Ni 4b 2.50 .
2 Ga 4a 8 Ni 4b 2.50 .
2 Ga 4a 9 Ni 4b 2.50 .
2 Ga 4a 10 Ni 4b 2.50 .
2 Ga 4a 11 Ni 4b 4.47 .
2 Ga 4a 12 Ni 4b 4.47 .
2 Ga 4a 13 Ge 4a 2.87 .
2 Ga 4a 14 Ge 4a 2.87 .
2 Ga 4a 15 Ge 4a 3.63 .
2 Ga 4a 16 Ge 4a 3.63 .
2 Ga 4a 17 Ge 8c 4.28 .
2 Ga 4a 18 Ge 8c 2.82 .
2 Ga 4a 19 Ge 8c 6.79 .
2 Ga 4a 20 Ge 8c 5.44 .
2 Ga 4a 21 Ge 8c 4.28 .
2 Ga 4a 22 Ge 8c 2.82 .
2 Ga 4a 23 Ge 8c 3.63 .
2 Ga 4a 24 Ge 8c 3.63 .
3 Ga 4a 4 Ga 4a 4.06 .
3 Ga 4a 5 Ni 4b 2.50 .
3 Ga 4a 6 Ni 4b 2.50 .
3 Ga 4a 7 Ni 4b 4.47 .
3 Ga 4a 8 Ni 4b 4.47 .
3 Ga 4a 9 Ni 4b 4.47 .
3 Ga 4a 10 Ni 4b 4.47 .
3 Ga 4a 11 Ni 4b 2.50 .
3 Ga 4a 12 Ni 4b 2.50 .
3 Ga 4a 13 Ge 4a 5.44 .
3 Ga 4a 14 Ge 4a 6.79 .
3 Ga 4a 15 Ge 4a 2.82 .
3 Ga 4a 16 Ge 4a 4.28 .
3 Ga 4a 17 Ge 8c 3.63 .
3 Ga 4a 18 Ge 8c 3.63 .
3 Ga 4a 19 Ge 8c 2.87 .
3 Ga 4a 20 Ge 8c 2.87 .
3 Ga 4a 21 Ge 8c 3.63 .
3 Ga 4a 22 Ge 8c 3.63 .
3 Ga 4a 23 Ge 8c 2.82 .
3 Ga 4a 24 Ge 8c 4.28 .
4 Ga 4a 5 Ni 4b 2.50 .
4 Ga 4a 6 Ni 4b 2.50 .
4 Ga 4a 7 Ni 4b 4.47 .
4 Ga 4a 8 Ni 4b 4.47 .
4 Ga 4a 9 Ni 4b 4.47 .
4 Ga 4a 10 Ni 4b 4.47 .
4 Ga 4a 11 Ni 4b 2.50 .
4 Ga 4a 12 Ni 4b 2.50 .
4 Ga 4a 13 Ge 4a 6.79 .
4 Ga 4a 14 Ge 4a 5.44 .
4 Ga 4a 15 Ge 4a 4.28 .
4 Ga 4a 16 Ge 4a 2.82 .
4 Ga 4a 17 Ge 8c 3.63 .
4 Ga 4a 18 Ge 8c 3.63 .
4 Ga 4a 19 Ge 8c 2.87 .
4 Ga 4a 20 Ge 8c 2.87 .
4 Ga 4a 21 Ge 8c 3.63 .
4 Ga 4a 22 Ge 8c 3.63 .
4 Ga 4a 23 Ge 8c 4.28 .
4 Ga 4a 24 Ge 8c 2.82 .
5 Ni 4b 6 Ni 4b 4.06 .
5 Ni 4b 7 Ni 4b 2.52 .
5 Ni 4b 8 Ni 4b 4.78 .
5 Ni 4b 9 Ni 4b 6.15 .
5 Ni 4b 10 Ni 4b 6.15 .
5 Ni 4b 11 Ni 4b 4.10 .
5 Ni 4b 12 Ni 4b 4.10 .
5 Ni 4b 13 Ge 4a 4.47 .
5 Ni 4b 14 Ge 4a 4.47 .
5 Ni 4b 15 Ge 4a 2.50 .
5 Ni 4b 16 Ge 4a 2.50 .
5 Ni 4b 17 Ge 8c 2.51 .
5 Ni 4b 18 Ge 8c 2.51 .
5 Ni 4b 19 Ge 8c 2.50 .
5 Ni 4b 20 Ge 8c 2.50 .
5 Ni 4b 21 Ge 8c 5.03 .
5 Ni 4b 22 Ge 8c 5.03 .
5 Ni 4b 23 Ge 8c 4.36 .
5 Ni 4b 24 Ge 8c 4.36 .
6 Ni 4b 7 Ni 4b 4.78 .
6 Ni 4b 8 Ni 4b 2.52 .
6 Ni 4b 9 Ni 4b 6.15 .
6 Ni 4b 10 Ni 4b 6.15 .
6 Ni 4b 11 Ni 4b 4.09 .
6 Ni 4b 12 Ni 4b 4.10 .
6 Ni 4b 13 Ge 4a 4.47 .
6 Ni 4b 14 Ge 4a 4.47 .
6 Ni 4b 15 Ge 4a 2.51 .
6 Ni 4b 16 Ge 4a 2.51 .
6 Ni 4b 17 Ge 8c 2.51 .
6 Ni 4b 18 Ge 8c 2.51 .
6 Ni 4b 19 Ge 8c 2.50 .
6 Ni 4b 20 Ge 8c 2.50 .
6 Ni 4b 21 Ge 8c 4.37 .
6 Ni 4b 22 Ge 8c 4.37 .
6 Ni 4b 23 Ge 8c 5.02 .
6 Ni 4b 24 Ge 8c 5.02 .
7 Ni 4b 8 Ni 4b 4.06 .
7 Ni 4b 9 Ni 4b 4.10 .
7 Ni 4b 10 Ni 4b 4.09 .
7 Ni 4b 11 Ni 4b 6.15 .
7 Ni 4b 12 Ni 4b 6.15 .
7 Ni 4b 13 Ge 4a 2.50 .
7 Ni 4b 14 Ge 4a 2.50 .
7 Ni 4b 15 Ge 4a 2.51 .
7 Ni 4b 16 Ge 4a 2.51 .
7 Ni 4b 17 Ge 8c 2.51 .
7 Ni 4b 18 Ge 8c 2.51 .
7 Ni 4b 19 Ge 8c 4.47 .
7 Ni 4b 20 Ge 8c 4.47 .
7 Ni 4b 21 Ge 8c 5.02 .
7 Ni 4b 22 Ge 8c 5.02 .
7 Ni 4b 23 Ge 8c 4.37 .
7 Ni 4b 24 Ge 8c 4.37 .
8 Ni 4b 9 Ni 4b 4.10 .
8 Ni 4b 10 Ni 4b 4.10 .
8 Ni 4b 11 Ni 4b 6.15 .
8 Ni 4b 12 Ni 4b 6.15 .
8 Ni 4b 13 Ge 4a 2.50 .
8 Ni 4b 14 Ge 4a 2.50 .
8 Ni 4b 15 Ge 4a 2.51 .
8 Ni 4b 16 Ge 4a 2.51 .
8 Ni 4b 17 Ge 8c 2.50 .
8 Ni 4b 18 Ge 8c 2.50 .
8 Ni 4b 19 Ge 8c 4.47 .
8 Ni 4b 20 Ge 8c 4.47 .
8 Ni 4b 21 Ge 8c 4.36 .
8 Ni 4b 22 Ge 8c 4.36 .
8 Ni 4b 23 Ge 8c 5.03 .
8 Ni 4b 24 Ge 8c 5.03 .
9 Ni 4b 10 Ni 4b 4.06 .
9 Ni 4b 11 Ni 4b 2.52 .
9 Ni 4b 12 Ni 4b 4.78 .
9 Ni 4b 13 Ge 4a 2.50 .
9 Ni 4b 14 Ge 4a 2.50 .
9 Ni 4b 15 Ge 4a 5.03 .
9 Ni 4b 16 Ge 4a 5.03 .
9 Ni 4b 17 Ge 8c 4.36 .
9 Ni 4b 18 Ge 8c 4.36 .
9 Ni 4b 19 Ge 8c 4.47 .
9 Ni 4b 20 Ge 8c 4.47 .
9 Ni 4b 21 Ge 8c 2.50 .
9 Ni 4b 22 Ge 8c 2.50 .
9 Ni 4b 23 Ge 8c 2.51 .
9 Ni 4b 24 Ge 8c 2.51 .
10 Ni 4b 11 Ni 4b 4.78 .
10 Ni 4b 12 Ni 4b 2.52 .
10 Ni 4b 13 Ge 4a 2.50 .
10 Ni 4b 14 Ge 4a 2.50 .
10 Ni 4b 15 Ge 4a 4.37 .
10 Ni 4b 16 Ge 4a 4.37 .
10 Ni 4b 17 Ge 8c 5.02 .
10 Ni 4b 18 Ge 8c 5.02 .
10 Ni 4b 19 Ge 8c 4.47 .
10 Ni 4b 20 Ge 8c 4.47 .
10 Ni 4b 21 Ge 8c 2.51 .
10 Ni 4b 22 Ge 8c 2.51 .
10 Ni 4b 23 Ge 8c 2.51 .
10 Ni 4b 24 Ge 8c 2.51 .
11 Ni 4b 12 Ni 4b 4.06 .
11 Ni 4b 13 Ge 4a 4.47 .
11 Ni 4b 14 Ge 4a 4.47 .
11 Ni 4b 15 Ge 4a 5.02 .
11 Ni 4b 16 Ge 4a 5.02 .
11 Ni 4b 17 Ge 8c 4.37 .
11 Ni 4b 18 Ge 8c 4.37 .
11 Ni 4b 19 Ge 8c 2.50 .
11 Ni 4b 20 Ge 8c 2.50 .
11 Ni 4b 21 Ge 8c 2.51 .
11 Ni 4b 22 Ge 8c 2.51 .
11 Ni 4b 23 Ge 8c 2.51 .
11 Ni 4b 24 Ge 8c 2.51 .
12 Ni 4b 13 Ge 4a 4.47 .
12 Ni 4b 14 Ge 4a 4.47 .
12 Ni 4b 15 Ge 4a 4.36 .
12 Ni 4b 16 Ge 4a 4.36 .
12 Ni 4b 17 Ge 8c 5.03 .
12 Ni 4b 18 Ge 8c 5.03 .
12 Ni 4b 19 Ge 8c 2.50 .
12 Ni 4b 20 Ge 8c 2.50 .
12 Ni 4b 21 Ge 8c 2.51 .
12 Ni 4b 22 Ge 8c 2.51 .
12 Ni 4b 23 Ge 8c 2.50 .
12 Ni 4b 24 Ge 8c 2.50 .
13 Ge 4a 14 Ge 4a 4.06 .
13 Ge 4a 15 Ge 4a 2.83 .
13 Ge 4a 16 Ge 4a 4.28 .
13 Ge 4a 17 Ge 8c 3.62 .
13 Ge 4a 18 Ge 8c 3.62 .
13 Ge 4a 19 Ge 8c 6.15 .
13 Ge 4a 20 Ge 8c 6.15 .
13 Ge 4a 21 Ge 8c 3.62 .
13 Ge 4a 22 Ge 8c 3.62 .
13 Ge 4a 23 Ge 8c 2.83 .
13 Ge 4a 24 Ge 8c 4.28 .
14 Ge 4a 15 Ge 4a 4.28 .
14 Ge 4a 16 Ge 4a 2.83 .
14 Ge 4a 17 Ge 8c 3.62 .
14 Ge 4a 18 Ge 8c 3.62 .
14 Ge 4a 19 Ge 8c 6.15 .
14 Ge 4a 20 Ge 8c 6.15 .
14 Ge 4a 21 Ge 8c 3.62 .
14 Ge 4a 22 Ge 8c 3.62 .
14 Ge 4a 23 Ge 8c 4.28 .
14 Ge 4a 24 Ge 8c 2.83 .
15 Ge 4a 16 Ge 4a 2.54 .
15 Ge 4a 17 Ge 8c 3.06 .
15 Ge 4a 18 Ge 8c 3.06 .
15 Ge 4a 19 Ge 8c 3.62 .
15 Ge 4a 20 Ge 8c 3.62 .
15 Ge 4a 21 Ge 8c 6.15 .
15 Ge 4a 22 Ge 8c 5.83 .
15 Ge 4a 23 Ge 8c 5.53 .
15 Ge 4a 24 Ge 8c 6.40 .
16 Ge 4a 17 Ge 8c 3.06 .
16 Ge 4a 18 Ge 8c 3.06 .
16 Ge 4a 19 Ge 8c 3.62 .
16 Ge 4a 20 Ge 8c 3.62 .
16 Ge 4a 21 Ge 8c 5.83 .
16 Ge 4a 22 Ge 8c 6.15 .
16 Ge 4a 23 Ge 8c 6.40 .
16 Ge 4a 24 Ge 8c 5.53 .
17 Ge 8c 18 Ge 8c 2.54 .
17 Ge 8c 19 Ge 8c 2.83 .
17 Ge 8c 20 Ge 8c 4.28 .
17 Ge 8c 21 Ge 8c 5.53 .
17 Ge 8c 22 Ge 8c 6.40 .
17 Ge 8c 23 Ge 8c 6.15 .
17 Ge 8c 24 Ge 8c 5.83 .
18 Ge 8c 19 Ge 8c 4.28 .
18 Ge 8c 20 Ge 8c 2.83 .
18 Ge 8c 21 Ge 8c 6.40 .
18 Ge 8c 22 Ge 8c 5.53 .
18 Ge 8c 23 Ge 8c 5.83 .
18 Ge 8c 24 Ge 8c 6.15 .
19 Ge 8c 20 Ge 8c 4.06 .
19 Ge 8c 21 Ge 8c 2.83 .
19 Ge 8c 22 Ge 8c 4.28 .
19 Ge 8c 23 Ge 8c 3.62 .
19 Ge 8c 24 Ge 8c 3.62 .
20 Ge 8c 21 Ge 8c 4.28 .
20 Ge 8c 22 Ge 8c 2.83 .
20 Ge 8c 23 Ge 8c 3.62 .
20 Ge 8c 24 Ge 8c 3.62 .
21 Ge 8c 22 Ge 8c 2.54 .
21 Ge 8c 23 Ge 8c 3.06 .
21 Ge 8c 24 Ge 8c 3.06 .
22 Ge 8c 23 Ge 8c 3.06 .
22 Ge 8c 24 Ge 8c 3.06 .
23 Ge 8c 24 Ge 8c 2.54 .
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-1224885
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