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LiInBi2

Alexandria ALEX

Alex-ID: agm005648796 · Space group: P2_1/m (#11)

Basic Information

Formula
LiInBi2
Alex-ID
agm005648796
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
225.25
ų
Cell a
4.6872
Å
Cell b
5.1121
Å
Cell c
10.1561
Å
α angle
90.00
°
β angle
112.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiInBi2
Li
2.00 · 25.0%
In
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-25.8186
eV
Raw total energy
-25.8186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
2.9956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9230_spg11

Decomposition

Bi In LiBi

Computed at

2023-07-12 05:27:44.457813

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: agm005648796).

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 agm005648796
data_agm005648796
_cell_length_a     4.68718
_cell_length_b     5.11214
_cell_length_c     10.15607
_cell_angle_alpha  90.00000
_cell_angle_beta   112.23820
_cell_angle_gamma  90.00000
_cell_volume       225.25373
_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 0.38182 0.25000 0.68900 1.00000
  Li2 Li 0.61818 0.75000 0.31100 1.00000
  In1 In 0.36525 0.75000 0.84231 1.00000
  In2 In 0.63475 0.25000 0.15769 1.00000
  Bi1 Bi 0.97642 0.75000 0.11200 1.00000
  Bi2 Bi 0.02358 0.25000 0.88800 1.00000
  Bi3 Bi 0.73152 0.25000 0.48964 1.00000
  Bi4 Bi 0.26848 0.75000 0.51036 1.00000
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