Navigation

HEAS Data Platform · Materials Science Database

Li(In3Bi)2

Alexandria ALEX

Alex-ID: agm005651201 · Space group: C2/m (#12)

Basic Information

Formula
Li(In3Bi)2
Alex-ID
agm005651201
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.01
ų
Cell a
5.4191
Å
Cell b
6.1007
Å
Cell c
8.8912
Å
α angle
114.95
°
β angle
107.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(In3Bi)2
Li
1.00 · 11.1%
In
6.00 · 66.7%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.0084
eV/atom
Corrected total energy
-26.3690
eV
Raw total energy
-26.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_715_spg71

Decomposition

Bi In LiBi

Computed at

2023-07-08 14:05:47.117168

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: agm005651201).

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 agm005651201
data_agm005651201
_cell_length_a     5.41911
_cell_length_b     6.10074
_cell_length_c     8.89117
_cell_angle_alpha  114.94523
_cell_angle_beta   107.74844
_cell_angle_gamma  89.99731
_cell_volume       251.01334
_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 0.50000 0.50000 0.00000 1.00000
  In1 In 0.39104 0.84489 0.78208 1.00000
  In2 In 0.60896 0.15511 0.21792 1.00000
  In3 In 0.72745 0.83984 0.45490 1.00000
  In4 In 0.17408 0.50808 0.34816 1.00000
  In5 In 0.27255 0.16016 0.54510 1.00000
  In6 In 0.82592 0.49192 0.65184 1.00000
  Bi1 Bi 0.95622 0.19716 0.91244 1.00000
  Bi2 Bi 0.04378 0.80284 0.08756 1.00000
Get direct link