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LiIn4Bi

Alexandria ALEX

Alex-ID: agm005753025 · Space group: C2/m (#12)

Basic Information

Formula
LiIn4Bi
Alex-ID
agm005753025
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.99
ų
Cell a
4.9738
Å
Cell b
5.8564
Å
Cell c
6.3615
Å
α angle
107.73
°
β angle
90.00
°
γ angle
115.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn4Bi
Li
1.00 · 16.7%
In
4.00 · 66.7%
Bi
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.0571
eV/atom
Corrected total energy
-17.2162
eV
Raw total energy
-17.2162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
1.5158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1155_spg12

Decomposition

In LiBi

Computed at

2023-07-29 01:26:59.642735

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: agm005753025).

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 agm005753025
data_agm005753025
_cell_length_a     4.97378
_cell_length_b     5.85645
_cell_length_c     6.36148
_cell_angle_alpha  107.72971
_cell_angle_beta   90.00039
_cell_angle_gamma  115.12744
_cell_volume       157.99031
_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
  In1 In 0.31738 0.63477 0.16577 1.00000
  In2 In 0.68262 0.36523 0.83423 1.00000
  In3 In 0.34867 0.69732 0.68790 1.00000
  In4 In 0.65133 0.30268 0.31210 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
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