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Li3GaBi3

Alexandria ALEX

Alex-ID: agm003545107 · Space group: C2/m (#12)

Basic Information

Formula
Li3GaBi3
Alex-ID
agm003545107
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.56
ų
Cell a
7.4292
Å
Cell b
7.4292
Å
Cell c
6.8037
Å
α angle
92.37
°
β angle
92.37
°
γ angle
105.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3GaBi3
Li
6.00 · 42.9%
Ga
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-0.2104
eV/atom
Corrected total energy
-43.7727
eV
Raw total energy
-43.7727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
5.3002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

Li2Ga7 Bi LiBi

Computed at

2022-03-25 11:08:34.222873

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: agm003545107).

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 agm003545107
data_agm003545107
_cell_length_a     7.42923
_cell_length_b     7.42923
_cell_length_c     6.80370
_cell_angle_alpha  92.36775
_cell_angle_beta   92.36775
_cell_angle_gamma  105.19297
_cell_volume       361.55543
_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 0.43377 0.43377 0.22370 1.00000
  Li2 Li 0.14169 0.85831 0.50000 1.00000
  Li3 Li 0.85831 0.14169 0.50000 1.00000
  Li4 Li 0.24225 0.75775 0.00000 1.00000
  Li5 Li 0.75775 0.24225 0.00000 1.00000
  Li6 Li 0.56623 0.56623 0.77630 1.00000
  Ga1 Ga 0.88689 0.88689 0.79975 1.00000
  Ga2 Ga 0.11311 0.11311 0.20025 1.00000
  Bi1 Bi 0.77549 0.77549 0.18935 1.00000
  Bi2 Bi 0.96070 0.52241 0.72384 1.00000
  Bi3 Bi 0.52241 0.96070 0.72384 1.00000
  Bi4 Bi 0.03930 0.47759 0.27616 1.00000
  Bi5 Bi 0.47759 0.03930 0.27616 1.00000
  Bi6 Bi 0.22451 0.22451 0.81065 1.00000
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