Navigation

HEAS Data Platform · Materials Science Database

LiLa2Bi

Alexandria ALEX

Alex-ID: agm003636479 · Space group: Imma (#74)

Basic Information

Formula
LiLa2Bi
Alex-ID
agm003636479
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
241.07
ų
Cell a
7.1663
Å
Cell b
6.8521
Å
Cell c
6.8521
Å
α angle
66.80
°
β angle
58.47
°
γ angle
58.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2Bi
Li
2.00 · 25.0%
La
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.4961
eV/atom
Corrected total energy
-35.2678
eV
Raw total energy
-35.2678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.4699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

LiLaBi La

Computed at

2022-04-14 14:47:35.915364

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: agm003636479).

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 agm003636479
data_agm003636479
_cell_length_a     7.16627
_cell_length_b     6.85206
_cell_length_c     6.85206
_cell_angle_alpha  66.80474
_cell_angle_beta   58.47111
_cell_angle_gamma  58.47111
_cell_volume       241.07395
_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 0.75000 0.20194 0.29806 1.00000
  Li2 Li 0.25000 0.79806 0.70194 1.00000
  La1 La 0.22379 0.27621 0.77621 1.00000
  La2 La 0.27621 0.72379 0.22379 1.00000
  La3 La 0.77621 0.72379 0.22379 1.00000
  La4 La 0.72379 0.27621 0.77621 1.00000
  Bi1 Bi 0.25000 0.20739 0.29261 1.00000
  Bi2 Bi 0.75000 0.79261 0.70739 1.00000
Get direct link