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LiGa3Ni2

Alexandria ALEX

Alex-ID: agm005679486 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LiGa3Ni2
Alex-ID
agm005679486
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
101.93
ų
Cell a
3.3058
Å
Cell b
5.9670
Å
Cell c
5.9670
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa3Ni2
Li
1.00 · 16.7%
Ga
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-23.3413
eV
Raw total energy
-23.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_658_spg191

Decomposition

Li(GaNi)2 Li2Ga2Ni Ga3Ni2

Computed at

2023-08-22 11:21:57.826792

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: agm005679486).

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 agm005679486
data_agm005679486
_cell_length_a     3.30576
_cell_length_b     5.96695
_cell_length_c     5.96695
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.93133
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.33333 0.66667 1.00000
  Ni2 Ni 0.50000 0.66667 0.33333 1.00000
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