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Li4LaBi2

Alexandria ALEX

Alex-ID: agm044193275 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li4LaBi2
Alex-ID
agm044193275
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.37
ų
Cell a
8.9337
Å
Cell b
8.9337
Å
Cell c
8.9337
Å
α angle
30.66
°
β angle
30.66
°
γ angle
30.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4LaBi2
Li
4.00 · 57.1%
La
1.00 · 14.3%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6344
eV/atom
Corrected total energy
-24.7855
eV
Raw total energy
-24.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2680_spg12

Decomposition

Li4LaBi2

Computed at

2025-02-27 11:02:56

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: agm044193275).

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 agm044193275
data_agm044193275
_cell_length_a     8.93367
_cell_length_b     8.93367
_cell_length_c     8.93367
_cell_angle_alpha  30.65794
_cell_angle_beta   30.65794
_cell_angle_gamma  30.65794
_cell_volume       164.37432
_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 0.56849 0.56849 0.56849 1.00000
  Li2 Li 0.86117 0.86117 0.86117 1.00000
  Li3 Li 0.43151 0.43151 0.43151 1.00000
  Li4 Li 0.13883 0.13883 0.13883 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25267 0.25267 0.25267 1.00000
  Bi2 Bi 0.74733 0.74733 0.74733 1.00000
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