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Ba(BiO2)4

Alexandria ALEX

Alex-ID: agm005221950 · Space group: P-31m (#162)

Basic Information

Formula
Ba(BiO2)4
Alex-ID
agm005221950
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
280.94
ų
Cell a
6.4984
Å
Cell b
6.4984
Å
Cell c
7.6820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(BiO2)4
Ba
1.00 · 7.7%
Bi
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2905
eV/atom
Formation energy
-1.5521
eV/atom
Corrected total energy
-77.2901
eV
Raw total energy
-71.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1055
eV
DOS at Fermi level
5.8032
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_60_spg162

Decomposition

Ba(BiO3)2 BaBiO3 Bi2O3

Computed at

2023-05-06 13:53:52.223388

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: agm005221950).

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 agm005221950
data_agm005221950
_cell_length_a     6.49836
_cell_length_b     6.49836
_cell_length_c     7.68196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       280.93784
_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
  Bi1 Bi 0.33333 0.66667 0.73018 1.00000
  Bi2 Bi 0.66667 0.33333 0.73018 1.00000
  Bi3 Bi 0.33333 0.66667 0.26982 1.00000
  Bi4 Bi 0.66667 0.33333 0.26982 1.00000
  O1 O 0.32718 0.32718 0.73845 1.00000
  O2 O 0.67282 0.00000 0.73845 1.00000
  O3 O 0.00000 0.67282 0.73845 1.00000
  O4 O 0.67282 0.67282 0.26155 1.00000
  O5 O 0.00000 0.32718 0.26155 1.00000
  O6 O 0.32718 0.00000 0.26155 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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