Navigation

HEAS Data Platform · Materials Science Database

BiO2

Alexandria ALEX

Alex-ID: agm005270604 · Space group: Ibam (#72)

Basic Information

Formula
BiO2
Alex-ID
agm005270604
Elements
2
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
232.21
ų
Cell a
8.7921
Å
Cell b
8.7921
Å
Cell c
8.7921
Å
α angle
152.90
°
β angle
131.02
°
γ angle
56.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiO2
Bi
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4275
eV/atom
Formation energy
-1.0479
eV/atom
Corrected total energy
-67.7640
eV
Raw total energy
-62.1456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
6.2615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2517_spg72

Decomposition

BiO2

Computed at

2023-05-05 07:25:53.581860

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: agm005270604).

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 agm005270604
data_agm005270604
_cell_length_a     8.79209
_cell_length_b     8.79209
_cell_length_c     8.79209
_cell_angle_alpha  152.89802
_cell_angle_beta   131.01665
_cell_angle_gamma  56.87446
_cell_volume       232.20598
_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
  Bi1 Bi 0.91055 0.61368 0.29688 1.00000
  Bi2 Bi 0.68320 0.88632 0.79688 1.00000
  Bi3 Bi 0.31680 0.11368 0.20312 1.00000
  Bi4 Bi 0.08945 0.38632 0.70312 1.00000
  O1 O 0.03990 0.75247 0.28742 1.00000
  O2 O 0.00428 0.90816 0.09612 1.00000
  O3 O 0.81204 0.40816 0.40388 1.00000
  O4 O 0.53495 0.74753 0.78742 1.00000
  O5 O 0.96010 0.24753 0.71258 1.00000
  O6 O 0.99572 0.09184 0.90388 1.00000
  O7 O 0.18796 0.59184 0.59612 1.00000
  O8 O 0.46505 0.25247 0.21258 1.00000
Get direct link