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LaBi3O8

Alexandria ALEX

Alex-ID: agm005280072 · Space group: Amm2 (#38)

Basic Information

Formula
LaBi3O8
Alex-ID
agm005280072
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
167.26
ų
Cell a
6.8988
Å
Cell b
6.8988
Å
Cell c
3.8141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBi3O8
La
1.00 · 8.3%
Bi
3.00 · 25.0%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
-1.7304
eV/atom
Corrected total energy
-77.0004
eV
Raw total energy
-71.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
4.4215
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_213_spg38

Decomposition

LaBiO4 BiO2

Computed at

2023-05-05 08:42:07.223001

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: agm005280072).

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 agm005280072
data_agm005280072
_cell_length_a     6.89883
_cell_length_b     6.89883
_cell_length_c     3.81410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.86482
_cell_volume       167.26402
_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 0.19550 0.80450 0.50000 1.00000
  Bi1 Bi 0.71700 0.28300 0.50000 1.00000
  Bi2 Bi 0.18367 0.29223 0.00000 1.00000
  Bi3 Bi 0.70777 0.81633 0.00000 1.00000
  O1 O 0.36095 0.63905 0.00000 1.00000
  O2 O 0.80519 0.19481 0.00000 1.00000
  O3 O 0.58088 0.94048 0.50000 1.00000
  O4 O 0.05952 0.41912 0.50000 1.00000
  O5 O 0.91574 0.64727 0.00000 1.00000
  O6 O 0.35273 0.08426 0.00000 1.00000
  O7 O 0.53844 0.46156 0.50000 1.00000
  O8 O 0.99010 0.00990 0.50000 1.00000
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