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Li2In3Bi4

Alexandria ALEX

Alex-ID: agm005667705 · Space group: P-1 (#2)

Basic Information

Formula
Li2In3Bi4
Alex-ID
agm005667705
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.46
ų
Cell a
4.2459
Å
Cell b
5.2032
Å
Cell c
12.8685
Å
α angle
75.51
°
β angle
88.63
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In3Bi4
Li
2.00 · 22.2%
In
3.00 · 33.3%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-28.5977
eV
Raw total energy
-28.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_902_spg12

Decomposition

Bi In LiBi

Computed at

2023-06-30 20:32:01.878371

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: agm005667705).

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 agm005667705
data_agm005667705
_cell_length_a     4.24588
_cell_length_b     5.20323
_cell_length_c     12.86852
_cell_angle_alpha  75.50996
_cell_angle_beta   88.62737
_cell_angle_gamma  69.09527
_cell_volume       256.46189
_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 0.33140 0.32432 0.78004 1.00000
  Li2 Li 0.66860 0.67568 0.21996 1.00000
  In1 In 0.32833 0.33866 0.44254 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.67167 0.66134 0.55746 1.00000
  Bi1 Bi 0.64539 0.68126 0.87337 1.00000
  Bi2 Bi 0.97037 0.03376 0.31613 1.00000
  Bi3 Bi 0.02963 0.96624 0.68387 1.00000
  Bi4 Bi 0.35461 0.31874 0.12663 1.00000
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