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La3Bi2As

Alexandria ALEX

Alex-ID: agm053781405 · Space group: P-3m1 (#164)

Basic Information

Formula
La3Bi2As
Alex-ID
agm053781405
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
205.41
ų
Cell a
4.5727
Å
Cell b
4.5727
Å
Cell c
11.3432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Bi2As
La
3.00 · 50.0%
Bi
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.2104
eV/atom
Corrected total energy
-34.4560
eV
Raw total energy
-34.4560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
1.1227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_554_spg1

Decomposition

LaBi LaAs

Computed at

2025-04-14 23:30:29

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: agm053781405).

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 agm053781405
data_agm053781405
_cell_length_a     4.57270
_cell_length_b     4.57270
_cell_length_c     11.34324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.40553
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.33333 0.66667 0.64924 1.00000
  La3 La 0.66667 0.33333 0.35076 1.00000
  Bi1 Bi 0.33333 0.66667 0.17434 1.00000
  Bi2 Bi 0.66667 0.33333 0.82566 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
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