Material:

GaNi4Ge3

ID:

MMD-3293

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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

GaNi4Ge3

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

11.6289

b (Å)

3.8194

c (Å)

4.8896

α (deg.)

90.000

β (deg.)

100.530

γ (deg.)

90.000

Volume (Å3)

213.513

Density (g/cm3)

8.126

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-288.9 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: 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 2a 0.929286 0.500000 0.713360 -0.00 . .
2 Ga 2a 0.429286 0.000000 0.713360 -0.00 . .
3 Ni 2a 0.501658 0.500000 0.001396 0.00 . .
4 Ni 2a 0.703420 0.500000 0.330415 0.00 . .
5 Ni 2a 0.794999 0.000000 0.668455 0.00 . .
6 Ni 2a 0.500963 0.500000 0.499214 -0.00 . .
7 Ni 2a 0.001658 0.000000 0.001396 0.00 . .
8 Ni 2a 0.203420 0.000000 0.330415 0.00 . .
9 Ni 2a 0.294999 0.500000 0.668455 0.00 . .
10 Ni 2a 0.000963 0.000000 0.499214 -0.00 . .
11 Ge 2a 0.568541 0.000000 0.287302 -0.00 . .
12 Ge 2a 0.685892 0.500000 0.822249 0.00 . .
13 Ge 2a 0.815242 0.000000 0.177610 0.00 . .
14 Ge 2a 0.068541 0.500000 0.287302 -0.00 . .
15 Ge 2a 0.185892 0.000000 0.822249 0.00 . .
16 Ge 2a 0.315242 0.500000 0.177610 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 2a 2 Ga 2a 6.12 .
1 Ga 2a 3 Ni 2a 5.41 .
1 Ga 2a 4 Ni 2a 2.93 .
1 Ga 2a 5 Ni 2a 2.45 .
1 Ga 2a 6 Ni 2a 4.90 .
1 Ga 2a 7 Ni 2a 2.43 .
1 Ga 2a 8 Ni 2a 4.40 .
1 Ga 2a 9 Ni 2a 4.30 .
1 Ga 2a 10 Ni 2a 2.40 .
1 Ga 2a 11 Ge 2a 4.73 .
1 Ga 2a 12 Ge 2a 2.97 .
1 Ga 2a 13 Ge 2a 3.32 .
1 Ga 2a 14 Ge 2a 2.86 .
1 Ga 2a 15 Ge 2a 3.50 .
1 Ga 2a 16 Ge 2a 4.64 .
2 Ga 2a 3 Ni 2a 2.43 .
2 Ga 2a 4 Ni 2a 4.40 .
2 Ga 2a 5 Ni 2a 4.30 .
2 Ga 2a 6 Ni 2a 2.40 .
2 Ga 2a 7 Ni 2a 5.41 .
2 Ga 2a 8 Ni 2a 2.93 .
2 Ga 2a 9 Ni 2a 2.45 .
2 Ga 2a 10 Ni 2a 4.90 .
2 Ga 2a 11 Ge 2a 2.86 .
2 Ga 2a 12 Ge 2a 3.50 .
2 Ga 2a 13 Ge 2a 4.64 .
2 Ga 2a 14 Ge 2a 4.73 .
2 Ga 2a 15 Ge 2a 2.97 .
2 Ga 2a 16 Ge 2a 3.32 .
3 Ni 2a 4 Ni 2a 2.59 .
3 Ni 2a 5 Ni 2a 4.47 .
3 Ni 2a 6 Ni 2a 2.44 .
3 Ni 2a 7 Ni 2a 6.12 .
3 Ni 2a 8 Ni 2a 4.51 .
3 Ni 2a 9 Ni 2a 2.64 .
3 Ni 2a 10 Ni 2a 6.17 .
3 Ni 2a 11 Ge 2a 2.41 .
3 Ni 2a 12 Ge 2a 2.46 .
3 Ni 2a 13 Ge 2a 4.07 .
3 Ni 2a 14 Ge 2a 5.47 .
3 Ni 2a 15 Ge 2a 4.09 .
3 Ni 2a 16 Ge 2a 2.47 .
4 Ni 2a 5 Ni 2a 2.62 .
4 Ni 2a 6 Ni 2a 2.63 .
4 Ni 2a 7 Ni 2a 4.51 .
4 Ni 2a 8 Ni 2a 6.12 .
4 Ni 2a 9 Ni 2a 5.24 .
4 Ni 2a 10 Ni 2a 3.91 .
4 Ni 2a 11 Ge 2a 2.46 .
4 Ni 2a 12 Ge 2a 2.45 .
4 Ni 2a 13 Ge 2a 2.50 .
4 Ni 2a 14 Ge 2a 4.29 .
4 Ni 2a 15 Ge 2a 6.00 .
4 Ni 2a 16 Ge 2a 4.44 .
5 Ni 2a 6 Ni 2a 3.87 .
5 Ni 2a 7 Ni 2a 2.64 .
5 Ni 2a 8 Ni 2a 5.24 .
5 Ni 2a 9 Ni 2a 6.12 .
5 Ni 2a 10 Ni 2a 2.67 .
5 Ni 2a 11 Ge 2a 2.94 .
5 Ni 2a 12 Ge 2a 2.48 .
5 Ni 2a 13 Ge 2a 2.45 .
5 Ni 2a 14 Ge 2a 4.40 .
5 Ni 2a 15 Ge 2a 4.47 .
5 Ni 2a 16 Ge 2a 5.97 .
6 Ni 2a 7 Ni 2a 6.17 .
6 Ni 2a 8 Ni 2a 3.91 .
6 Ni 2a 9 Ni 2a 2.67 .
6 Ni 2a 10 Ni 2a 6.12 .
6 Ni 2a 11 Ge 2a 2.37 .
6 Ni 2a 12 Ge 2a 2.42 .
6 Ni 2a 13 Ge 2a 4.65 .
6 Ni 2a 14 Ge 2a 4.95 .
6 Ni 2a 15 Ge 2a 4.66 .
6 Ni 2a 16 Ge 2a 2.43 .
7 Ni 2a 8 Ni 2a 2.59 .
7 Ni 2a 9 Ni 2a 4.47 .
7 Ni 2a 10 Ni 2a 2.44 .
7 Ni 2a 11 Ge 2a 5.47 .
7 Ni 2a 12 Ge 2a 4.09 .
7 Ni 2a 13 Ge 2a 2.47 .
7 Ni 2a 14 Ge 2a 2.41 .
7 Ni 2a 15 Ge 2a 2.46 .
7 Ni 2a 16 Ge 2a 4.07 .
8 Ni 2a 9 Ni 2a 2.62 .
8 Ni 2a 10 Ni 2a 2.63 .
8 Ni 2a 11 Ge 2a 4.29 .
8 Ni 2a 12 Ge 2a 6.00 .
8 Ni 2a 13 Ge 2a 4.44 .
8 Ni 2a 14 Ge 2a 2.46 .
8 Ni 2a 15 Ge 2a 2.45 .
8 Ni 2a 16 Ge 2a 2.50 .
9 Ni 2a 10 Ni 2a 3.87 .
9 Ni 2a 11 Ge 2a 4.40 .
9 Ni 2a 12 Ge 2a 4.47 .
9 Ni 2a 13 Ge 2a 5.97 .
9 Ni 2a 14 Ge 2a 2.94 .
9 Ni 2a 15 Ge 2a 2.48 .
9 Ni 2a 16 Ge 2a 2.45 .
10 Ni 2a 11 Ge 2a 4.95 .
10 Ni 2a 12 Ge 2a 4.66 .
10 Ni 2a 13 Ge 2a 2.43 .
10 Ni 2a 14 Ge 2a 2.37 .
10 Ni 2a 15 Ge 2a 2.42 .
10 Ni 2a 16 Ge 2a 4.65 .
11 Ge 2a 12 Ge 2a 3.32 .
11 Ge 2a 13 Ge 2a 3.01 .
11 Ge 2a 14 Ge 2a 6.12 .
11 Ge 2a 15 Ge 2a 4.61 .
11 Ge 2a 16 Ge 2a 3.47 .
12 Ge 2a 13 Ge 2a 2.82 .
12 Ge 2a 14 Ge 2a 4.61 .
12 Ge 2a 15 Ge 2a 6.12 .
12 Ge 2a 16 Ge 2a 4.85 .
13 Ge 2a 14 Ge 2a 3.47 .
13 Ge 2a 15 Ge 2a 4.85 .
13 Ge 2a 16 Ge 2a 6.12 .
14 Ge 2a 15 Ge 2a 3.32 .
14 Ge 2a 16 Ge 2a 3.01 .
15 Ge 2a 16 Ge 2a 2.82 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1224925
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: