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Li8GaBi2

Alexandria ALEX

Alex-ID: agm003530694 · Space group: Immm (#71)

Basic Information

Formula
Li8GaBi2
Alex-ID
agm003530694
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.31
ų
Cell a
4.6379
Å
Cell b
7.8062
Å
Cell c
7.4590
Å
α angle
121.53
°
β angle
108.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8GaBi2
Li
8.00 · 72.7%
Ga
1.00 · 9.1%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.3862
eV/atom
Corrected total energy
-30.3503
eV
Raw total energy
-30.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Li2Ga Li3Bi

Computed at

2022-03-15 18:18:57.713904

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: agm003530694).

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 agm003530694
data_agm003530694
_cell_length_a     4.63786
_cell_length_b     7.80621
_cell_length_c     7.45903
_cell_angle_alpha  121.53421
_cell_angle_beta   108.11281
_cell_angle_gamma  90.00000
_cell_volume       214.31170
_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 0.35042 0.55995 0.70084 1.00000
  Li2 Li 0.64987 0.85959 0.29973 1.00000
  Li3 Li 0.85613 0.85585 0.71225 1.00000
  Li4 Li 0.99986 0.29724 0.99973 1.00000
  Li5 Li 0.14387 0.14415 0.28775 1.00000
  Li6 Li 0.35013 0.14041 0.70027 1.00000
  Li7 Li 0.64958 0.44005 0.29916 1.00000
  Li8 Li 0.00014 0.70276 0.00027 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.79722 0.29739 0.59443 1.00000
  Bi2 Bi 0.20278 0.70261 0.40557 1.00000
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