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Bi4O5

Alexandria ALEX

Alex-ID: agm005264082 · Space group: Cc (#9)

Basic Information

Formula
Bi4O5
Alex-ID
agm005264082
Elements
2
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
351.00
ų
Cell a
7.9301
Å
Cell b
7.9301
Å
Cell c
5.6661
Å
α angle
83.18
°
β angle
83.18
°
γ angle
86.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4O5
Bi
8.00 · 44.4%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-1.3798
eV/atom
Corrected total energy
-105.4663
eV
Raw total energy
-98.4434
eV

Electronic Structure

Indirect band gap
0.8530
eV
Direct band gap
1.1060
eV
DOS at Fermi level
-0.0889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_419_spg9

Decomposition

Bi2O3 Bi

Computed at

2023-05-07 17:44:07.317410

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: agm005264082).

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 agm005264082
data_agm005264082
_cell_length_a     7.93007
_cell_length_b     7.93007
_cell_length_c     5.66611
_cell_angle_alpha  83.17916
_cell_angle_beta   83.17916
_cell_angle_gamma  86.89295
_cell_volume       351.00224
_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 0.79381 0.45503 0.25842 1.00000
  Bi2 Bi 0.76410 0.96476 0.23009 1.00000
  Bi3 Bi 0.22668 0.03818 0.30054 1.00000
  Bi4 Bi 0.28965 0.56467 0.21510 1.00000
  Bi5 Bi 0.96476 0.76410 0.73008 1.00000
  Bi6 Bi 0.56467 0.28965 0.71510 1.00000
  Bi7 Bi 0.45503 0.79381 0.75842 1.00000
  Bi8 Bi 0.03818 0.22668 0.80054 1.00000
  O1 O 0.75494 0.23452 0.00833 1.00000
  O2 O 0.01997 0.97467 0.02111 1.00000
  O3 O 0.51448 0.47983 0.38233 1.00000
  O4 O 0.85294 0.70553 0.41513 1.00000
  O5 O 0.29638 0.12886 0.63594 1.00000
  O6 O 0.23452 0.75494 0.50833 1.00000
  O7 O 0.97467 0.01997 0.52111 1.00000
  O8 O 0.47983 0.51448 0.88233 1.00000
  O9 O 0.70553 0.85294 0.91513 1.00000
  O10 O 0.12886 0.29638 0.13594 1.00000
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