Navigation

HEAS Data Platform · Materials Science Database

BaLa(BiO4)2

Alexandria ALEX

Alex-ID: agm004897571 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
BaLa(BiO4)2
Alex-ID
agm004897571
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
198.43
ų
Cell a
5.7675
Å
Cell b
5.7675
Å
Cell c
7.2261
Å
α angle
113.52
°
β angle
113.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa(BiO4)2
Ba
1.00 · 8.3%
La
1.00 · 8.3%
Bi
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
-2.0489
eV/atom
Corrected total energy
-78.8651
eV
Raw total energy
-73.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2949
Total magnetisation
1.1218
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Ba(BiO3)2 Ba2LaBiO6 La3BiO7 BaO10

Computed at

2023-01-01 22:25:18.138612

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: agm004897571).

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 agm004897571
data_agm004897571
_cell_length_a     5.76747
_cell_length_b     5.76747
_cell_length_c     7.22614
_cell_angle_alpha  113.52003
_cell_angle_beta   113.52003
_cell_angle_gamma  90.00000
_cell_volume       198.42941
_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
  Ba1 Ba 0.75000 0.25000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.25000 0.75000 0.50000 1.00000
  O1 O 0.79297 0.81710 0.17540 1.00000
  O2 O 0.38243 0.35830 0.17540 1.00000
  O3 O 0.59127 0.67826 0.69412 1.00000
  O4 O 0.10285 0.01586 0.69412 1.00000
  O5 O 0.98414 0.40873 0.30588 1.00000
  O6 O 0.32174 0.89715 0.30588 1.00000
  O7 O 0.18290 0.61757 0.82460 1.00000
  O8 O 0.64170 0.20703 0.82460 1.00000
Get direct link