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Ga3NiGe2

Alexandria ALEX

Alex-ID: agm071673210 · Space group: P1 (#1)

Basic Information

Formula
Ga3NiGe2
Alex-ID
agm071673210
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.22
ų
Cell a
2.7935
Å
Cell b
3.0545
Å
Cell c
12.6058
Å
α angle
102.82
°
β angle
96.29
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3NiGe2
Ga
3.00 · 50.0%
Ni
1.00 · 16.7%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.0206
eV/atom
Corrected total energy
-24.2299
eV
Raw total energy
-24.2299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6470_spg123

Decomposition

Ga5Ni Ga7Ni3 Ge

Computed at

2025-04-13 20:23:20

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071673210).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071673210
data_agm071673210
_cell_length_a     2.79347
_cell_length_b     3.05453
_cell_length_c     12.60577
_cell_angle_alpha  102.81727
_cell_angle_beta   96.28991
_cell_angle_gamma  89.94407
_cell_volume       104.21989
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.36732 0.65997 0.67797 1.00000
  Ga2 Ga 0.77149 0.01017 0.50906 1.00000
  Ga3 Ga 0.71753 0.33418 0.31870 1.00000
  Ni1 Ni 0.04818 0.99903 0.99823 1.00000
  Ge1 Ge 0.60881 0.61573 0.12141 1.00000
  Ge2 Ge 0.48667 0.38091 0.87462 1.00000
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