Navigation

HEAS Data Platform · Materials Science Database

Ba3(BiO3)2

Alexandria ALEX

Alex-ID: agm003347465 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3(BiO3)2
Alex-ID
agm003347465
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.27
ų
Cell a
4.6232
Å
Cell b
4.6232
Å
Cell c
10.8560
Å
α angle
102.29
°
β angle
102.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(BiO3)2
Ba
3.00 · 27.3%
Bi
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-2.3702
eV/atom
Corrected total energy
-69.3516
eV
Raw total energy
-65.1378
eV

Electronic Structure

Indirect band gap
0.4785
eV
Direct band gap
1.0315
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Ba2Bi2O5 BaO

Computed at

2022-02-02 18:29:52.087670

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: agm003347465).

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 agm003347465
data_agm003347465
_cell_length_a     4.62323
_cell_length_b     4.62323
_cell_length_c     10.85597
_cell_angle_alpha  102.29440
_cell_angle_beta   102.29440
_cell_angle_gamma  90.00000
_cell_volume       221.26740
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.81949 0.81949 0.63898 1.00000
  Ba3 Ba 0.18051 0.18051 0.36102 1.00000
  Bi1 Bi 0.40613 0.40613 0.81226 1.00000
  Bi2 Bi 0.59387 0.59387 0.18774 1.00000
  O1 O 0.09154 0.59154 0.18309 1.00000
  O2 O 0.59154 0.09154 0.18309 1.00000
  O3 O 0.90846 0.40846 0.81691 1.00000
  O4 O 0.40846 0.90846 0.81691 1.00000
  O5 O 0.69679 0.69679 0.39358 1.00000
  O6 O 0.30321 0.30321 0.60642 1.00000
Get direct link