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Bi2CO5

Alexandria ALEX

Alex-ID: agm005491167 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Bi2CO5
Alex-ID
agm005491167
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
113.92
ų
Cell a
7.5302
Å
Cell b
7.5302
Å
Cell c
7.5302
Å
α angle
152.37
°
β angle
144.76
°
γ angle
45.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2CO5
Bi
2.00 · 25.0%
C
1.00 · 12.5%
O
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-1.6715
eV/atom
Corrected total energy
-55.1487
eV
Raw total energy
-51.6373
eV

Electronic Structure

Indirect band gap
1.2077
eV
Direct band gap
1.3511
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_391_spg44

Decomposition

Bi2CO5

Computed at

2023-03-18 16:48:03.247561

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: agm005491167).

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 agm005491167
data_agm005491167
_cell_length_a     7.53019
_cell_length_b     7.53019
_cell_length_c     7.53019
_cell_angle_alpha  152.36621
_cell_angle_beta   144.76017
_cell_angle_gamma  45.35805
_cell_volume       113.92328
_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 0.19579 0.69579 0.50000 1.00000
  Bi2 Bi 0.52056 0.02056 0.50000 1.00000
  C1 C 0.84077 0.34077 0.50000 1.00000
  O1 O 0.93368 0.43368 0.50000 1.00000
  O2 O 0.03657 0.29327 0.74330 1.00000
  O3 O 0.08968 0.08968 0.00000 1.00000
  O4 O 0.61514 0.61514 0.00000 1.00000
  O5 O 0.54996 0.29327 0.25670 1.00000
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