Material:

Ga2Ni7Ge2

ID:

MMD-3291

Explore database:

Compounds with the same formula: Ga2Ni7Ge2 (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

hexagonal

Space group number

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Ga2Ni7Ge2

The number of formula units per unit cell

1

The total number of atoms per unit cell

11

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

3.9875

b (Å)

3.9875

c (Å)

9.9841

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

137.481

Density (g/cm3)

8.401

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-277.8 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: Ga2Ni7Ge2

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 1e 0.666667 0.333333 0.000000 0.00 . .
2 Ga 1f 0.666667 0.333333 0.500000 0.00 . .
3 Ni 2g 0.000000 0.000000 0.125479 0.00 . .
4 Ni 2g 0.000000 0.000000 0.624077 -0.00 . .
5 Ni 2g 0.000000 0.000000 0.375923 -0.00 . .
6 Ni 2g 0.000000 0.000000 0.874521 0.00 . .
7 Ni 2i 0.666667 0.333333 0.254934 -0.00 . .
8 Ni 2i 0.666667 0.333333 0.745066 -0.00 . .
9 Ni 1c 0.333333 0.666667 0.000000 -0.00 . .
10 Ge 2h 0.333333 0.666667 0.259061 0.00 . .
11 Ge 2h 0.333333 0.666667 0.740939 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 1e 2 Ga 1f 4.99 .
1 Ga 1e 3 Ni 2g 2.62 .
1 Ga 1e 4 Ni 2g 4.40 .
1 Ga 1e 5 Ni 2g 4.40 .
1 Ga 1e 6 Ni 2g 2.62 .
1 Ga 1e 7 Ni 2i 2.55 .
1 Ga 1e 8 Ni 2i 2.55 .
1 Ga 1e 9 Ni 1c 2.30 .
1 Ga 1e 10 Ge 2h 3.46 .
1 Ga 1e 11 Ge 2h 3.46 .
2 Ga 1f 3 Ni 2g 4.39 .
2 Ga 1f 4 Ni 2g 2.61 .
2 Ga 1f 5 Ni 2g 2.61 .
2 Ga 1f 6 Ni 2g 4.39 .
2 Ga 1f 7 Ni 2i 2.45 .
2 Ga 1f 8 Ni 2i 2.45 .
2 Ga 1f 9 Ni 1c 5.50 .
2 Ga 1f 10 Ge 2h 3.33 .
2 Ga 1f 11 Ge 2h 3.33 .
3 Ni 2g 4 Ni 2g 4.98 .
3 Ni 2g 5 Ni 2g 2.50 .
3 Ni 2g 6 Ni 2g 2.51 .
3 Ni 2g 7 Ni 2i 2.64 .
3 Ni 2g 8 Ni 2i 4.44 .
3 Ni 2g 9 Ni 1c 2.62 .
3 Ni 2g 10 Ge 2h 2.66 .
3 Ni 2g 11 Ge 2h 4.48 .
4 Ni 2g 5 Ni 2g 2.48 .
4 Ni 2g 6 Ni 2g 2.50 .
4 Ni 2g 7 Ni 2i 4.35 .
4 Ni 2g 8 Ni 2i 2.60 .
4 Ni 2g 9 Ni 1c 4.40 .
4 Ni 2g 10 Ge 2h 4.31 .
4 Ni 2g 11 Ge 2h 2.58 .
5 Ni 2g 6 Ni 2g 4.98 .
5 Ni 2g 7 Ni 2i 2.60 .
5 Ni 2g 8 Ni 2i 4.35 .
5 Ni 2g 9 Ni 1c 4.40 .
5 Ni 2g 10 Ge 2h 2.58 .
5 Ni 2g 11 Ge 2h 4.31 .
6 Ni 2g 7 Ni 2i 4.44 .
6 Ni 2g 8 Ni 2i 2.64 .
6 Ni 2g 9 Ni 1c 2.62 .
6 Ni 2g 10 Ge 2h 4.48 .
6 Ni 2g 11 Ge 2h 2.66 .
7 Ni 2i 8 Ni 2i 4.89 .
7 Ni 2i 9 Ni 1c 3.43 .
7 Ni 2i 10 Ge 2h 2.30 .
7 Ni 2i 11 Ge 2h 5.37 .
8 Ni 2i 9 Ni 1c 3.43 .
8 Ni 2i 10 Ge 2h 5.37 .
8 Ni 2i 11 Ge 2h 2.30 .
9 Ni 1c 10 Ge 2h 2.59 .
9 Ni 1c 11 Ge 2h 2.59 .
10 Ge 2h 11 Ge 2h 4.81 .
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-1224913
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