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LiGa2Bi

Alexandria ALEX

Alex-ID: agm005117202 · Space group: R3m (#160)

Basic Information

Formula
LiGa2Bi
Alex-ID
agm005117202
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
87.97
ų
Cell a
4.5978
Å
Cell b
4.5978
Å
Cell c
5.4898
Å
α angle
65.24
°
β angle
65.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa2Bi
Li
1.00 · 25.0%
Ga
2.00 · 50.0%
Bi
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-12.2280
eV
Raw total energy
-12.2280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0759
eV
DOS at Fermi level
1.1137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_38_spg166

Decomposition

Li2Ga7 Bi LiBi

Computed at

2022-07-06 16:55:26.609347

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: agm005117202).

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 agm005117202
data_agm005117202
_cell_length_a     4.59776
_cell_length_b     4.59776
_cell_length_c     5.48982
_cell_angle_alpha  65.24407
_cell_angle_beta   65.24407
_cell_angle_gamma  60.00000
_cell_volume       87.97329
_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 0.72109 0.72109 0.83673 1.00000
  Ga1 Ga 0.00705 0.00705 0.97884 1.00000
  Ga2 Ga 0.27422 0.27422 0.17733 1.00000
  Bi1 Bi 0.49764 0.49764 0.50709 1.00000
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