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LiBi2

Alexandria ALEX

Alex-ID: agm005540887 · Space group: Cmcm (#63)

Basic Information

Formula
LiBi2
Alex-ID
agm005540887
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
168.31
ų
Cell a
4.5797
Å
Cell b
4.7769
Å
Cell c
8.0273
Å
α angle
90.00
°
β angle
106.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBi2
Li
2.00 · 33.3%
Bi
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.1698
eV/atom
Corrected total energy
-20.3705
eV
Raw total energy
-20.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_25_spg63

Decomposition

LiBi Bi

Computed at

2023-05-28 12:06:39.734518

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: agm005540887).

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 agm005540887
data_agm005540887
_cell_length_a     4.57972
_cell_length_b     4.77688
_cell_length_c     8.02731
_cell_angle_alpha  90.00003
_cell_angle_beta   106.57429
_cell_angle_gamma  89.99995
_cell_volume       168.31499
_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 0.41048 0.75000 0.82095 1.00000
  Li2 Li 0.58952 0.25000 0.17905 1.00000
  Bi1 Bi 0.74162 0.75000 0.48324 1.00000
  Bi2 Bi 0.25838 0.25000 0.51676 1.00000
  Bi3 Bi 0.07034 0.75000 0.14068 1.00000
  Bi4 Bi 0.92966 0.25000 0.85932 1.00000
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