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HEAS Data Platform · Materials Science Database

Bi4Cl2O5

Alexandria ALEX

Alex-ID: agm005667644 · Space group: C2/m (#12)

Basic Information

Formula
Bi4Cl2O5
Alex-ID
agm005667644
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.48
ų
Cell a
7.3157
Å
Cell b
8.2782
Å
Cell c
7.8995
Å
α angle
130.74
°
β angle
90.00
°
γ angle
116.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4Cl2O5
Bi
4.00 · 36.4%
Cl
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-1.5129
eV/atom
Corrected total energy
-59.4646
eV
Raw total energy
-55.9531
eV

Electronic Structure

Indirect band gap
2.5182
eV
Direct band gap
2.6444
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1034_spg12

Decomposition

Bi3ClO4 BiClO

Computed at

2023-06-22 08:36:24.053616

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: agm005667644).

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 agm005667644
data_agm005667644
_cell_length_a     7.31568
_cell_length_b     8.27824
_cell_length_c     7.89954
_cell_angle_alpha  130.73639
_cell_angle_beta   89.99986
_cell_angle_gamma  116.22292
_cell_volume       294.47960
_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 0.52751 0.05502 0.79565 1.00000
  Bi2 Bi 0.47249 0.94498 0.20435 1.00000
  Bi3 Bi 0.80685 0.61370 0.58805 1.00000
  Bi4 Bi 0.19315 0.38630 0.41195 1.00000
  Cl1 Cl 0.85804 0.71608 0.98151 1.00000
  Cl2 Cl 0.14196 0.28392 0.01849 1.00000
  O1 O 0.18950 0.74474 0.64303 1.00000
  O2 O 0.81050 0.25526 0.35697 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.55524 0.74474 0.64302 1.00000
  O5 O 0.44476 0.25526 0.35698 1.00000
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