Material:

GaNi4Ge3

ID:

MMD-3292

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

orthorhombic

Space group number

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

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)

3.8175

b (Å)

11.5029

c (Å)

4.9642

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

217.992

Density (g/cm3)

7.959

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-298.7 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 2b 0.500000 0.641844 0.814428 0.00 . .
2 Ga 2b 0.500000 0.141844 0.185572 0.00 . .
3 Ni 2b 0.500000 0.140911 0.795548 -0.00 . .
4 Ni 2b 0.500000 0.640911 0.204452 -0.00 . .
5 Ni 2a 0.000000 0.862464 0.701450 -0.00 . .
6 Ni 2a 0.000000 0.362464 0.298550 -0.00 . .
7 Ni 2b 0.500000 0.379127 0.995586 0.00 . .
8 Ni 2b 0.500000 0.879127 0.004414 0.00 . .
9 Ni 2a 0.000000 0.619534 0.505451 0.00 . .
10 Ni 2a 0.000000 0.119534 0.494549 0.00 . .
11 Ge 2a 0.000000 0.357444 0.687335 0.00 . .
12 Ge 2a 0.000000 0.857444 0.312665 0.00 . .
13 Ge 2b 0.500000 0.887226 0.573131 0.00 . .
14 Ge 2b 0.500000 0.387226 0.426869 0.00 . .
15 Ge 2a 0.000000 0.111450 0.928163 0.00 . .
16 Ge 2a 0.000000 0.611450 0.071837 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 2b 2 Ga 2b 6.04 .
1 Ga 2b 3 Ni 2b 5.74 .
1 Ga 2b 4 Ni 2b 1.94 .
1 Ga 2b 5 Ni 2a 3.22 .
1 Ga 2b 6 Ni 2a 4.44 .
1 Ga 2b 7 Ni 2b 3.15 .
1 Ga 2b 8 Ni 2b 2.89 .
1 Ga 2b 9 Ni 2a 2.46 .
1 Ga 2b 10 Ni 2a 6.03 .
1 Ga 2b 11 Ge 2a 3.84 .
1 Ga 2b 12 Ge 2a 3.99 .
1 Ga 2b 13 Ge 2b 3.07 .
1 Ga 2b 14 Ge 2b 3.50 .
1 Ga 2b 15 Ge 2a 5.76 .
1 Ga 2b 16 Ge 2a 2.32 .
2 Ga 2b 3 Ni 2b 1.94 .
2 Ga 2b 4 Ni 2b 5.74 .
2 Ga 2b 5 Ni 2a 4.44 .
2 Ga 2b 6 Ni 2a 3.22 .
2 Ga 2b 7 Ni 2b 2.89 .
2 Ga 2b 8 Ni 2b 3.15 .
2 Ga 2b 9 Ni 2a 6.03 .
2 Ga 2b 10 Ni 2a 2.46 .
2 Ga 2b 11 Ge 2a 3.99 .
2 Ga 2b 12 Ge 2a 3.84 .
2 Ga 2b 13 Ge 2b 3.50 .
2 Ga 2b 14 Ge 2b 3.07 .
2 Ga 2b 15 Ge 2a 2.32 .
2 Ga 2b 16 Ge 2a 5.76 .
3 Ni 2b 4 Ni 2b 6.10 .
3 Ni 2b 5 Ni 2a 3.76 .
3 Ni 2b 6 Ni 2a 4.03 .
3 Ni 2b 7 Ni 2b 2.91 .
3 Ni 2b 8 Ni 2b 3.18 .
3 Ni 2b 9 Ni 2a 6.00 .
3 Ni 2b 10 Ni 2a 2.44 .
3 Ni 2b 11 Ge 2a 3.18 .
3 Ni 2b 12 Ge 2a 4.47 .
3 Ni 2b 13 Ge 2b 3.12 .
3 Ni 2b 14 Ge 2b 3.37 .
3 Ni 2b 15 Ge 2a 2.05 .
3 Ni 2b 16 Ge 2a 5.90 .
4 Ni 2b 5 Ni 2a 4.03 .
4 Ni 2b 6 Ni 2a 3.76 .
4 Ni 2b 7 Ni 2b 3.18 .
4 Ni 2b 8 Ni 2b 2.91 .
4 Ni 2b 9 Ni 2a 2.44 .
4 Ni 2b 10 Ni 2a 6.00 .
4 Ni 2b 11 Ge 2a 4.47 .
4 Ni 2b 12 Ge 2a 3.18 .
4 Ni 2b 13 Ge 2b 3.37 .
4 Ni 2b 14 Ge 2b 3.12 .
4 Ni 2b 15 Ge 2a 5.90 .
4 Ni 2b 16 Ge 2a 2.05 .
5 Ni 2a 6 Ni 2a 6.09 .
5 Ni 2a 7 Ni 2b 6.06 .
5 Ni 2a 8 Ni 2b 2.44 .
5 Ni 2a 9 Ni 2a 2.96 .
5 Ni 2a 10 Ni 2a 3.13 .
5 Ni 2a 11 Ge 2a 5.69 .
5 Ni 2a 12 Ge 2a 1.93 .
5 Ni 2a 13 Ge 2b 2.03 .
5 Ni 2a 14 Ge 2b 5.95 .
5 Ni 2a 15 Ge 2a 3.08 .
5 Ni 2a 16 Ge 2a 3.42 .
6 Ni 2a 7 Ni 2b 2.44 .
6 Ni 2a 8 Ni 2b 6.06 .
6 Ni 2a 9 Ni 2a 3.13 .
6 Ni 2a 10 Ni 2a 2.96 .
6 Ni 2a 11 Ge 2a 1.93 .
6 Ni 2a 12 Ge 2a 5.69 .
6 Ni 2a 13 Ge 2b 5.95 .
6 Ni 2a 14 Ge 2b 2.03 .
6 Ni 2a 15 Ge 2a 3.42 .
6 Ni 2a 16 Ge 2a 3.08 .
7 Ni 2b 8 Ni 2b 5.75 .
7 Ni 2b 9 Ni 2a 4.15 .
7 Ni 2b 10 Ni 2a 4.32 .
7 Ni 2b 11 Ge 2a 2.46 .
7 Ni 2b 12 Ge 2a 6.03 .
7 Ni 2b 13 Ge 2b 6.03 .
7 Ni 2b 14 Ge 2b 2.14 .
7 Ni 2b 15 Ge 2a 3.64 .
7 Ni 2b 16 Ge 2a 3.31 .
8 Ni 2b 9 Ni 2a 4.32 .
8 Ni 2b 10 Ni 2a 4.15 .
8 Ni 2b 11 Ge 2a 6.03 .
8 Ni 2b 12 Ge 2a 2.46 .
8 Ni 2b 13 Ge 2b 2.14 .
8 Ni 2b 14 Ge 2b 6.03 .
8 Ni 2b 15 Ge 2a 3.31 .
8 Ni 2b 16 Ge 2a 3.64 .
9 Ni 2a 10 Ni 2a 5.75 .
9 Ni 2a 11 Ge 2a 3.15 .
9 Ni 2a 12 Ge 2a 2.90 .
9 Ni 2a 13 Ge 2b 3.64 .
9 Ni 2a 14 Ge 2b 3.31 .
9 Ni 2a 15 Ge 2a 6.04 .
9 Ni 2a 16 Ge 2a 2.15 .
10 Ni 2a 11 Ge 2a 2.90 .
10 Ni 2a 12 Ge 2a 3.15 .
10 Ni 2a 13 Ge 2b 3.31 .
10 Ni 2a 14 Ge 2b 3.64 .
10 Ni 2a 15 Ge 2a 2.15 .
10 Ni 2a 16 Ge 2a 6.04 .
11 Ge 2a 12 Ge 2a 6.04 .
11 Ge 2a 13 Ge 2b 5.76 .
11 Ge 2a 14 Ge 2b 2.33 .
11 Ge 2a 15 Ge 2a 3.07 .
11 Ge 2a 16 Ge 2a 3.49 .
12 Ge 2a 13 Ge 2b 2.33 .
12 Ge 2a 14 Ge 2b 5.76 .
12 Ge 2a 15 Ge 2a 3.49 .
12 Ge 2a 16 Ge 2a 3.07 .
13 Ge 2b 14 Ge 2b 5.80 .
13 Ge 2b 15 Ge 2a 3.66 .
13 Ge 2b 16 Ge 2a 4.45 .
14 Ge 2b 15 Ge 2a 4.45 .
14 Ge 2b 16 Ge 2a 3.66 .
15 Ge 2a 16 Ge 2a 5.80 .
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-1224915
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