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Cs4BiO2

Alexandria ALEX

Alex-ID: agm096333085 · Space group: P1 (#1)

Basic Information

Formula
Cs4BiO2
Alex-ID
agm096333085
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.16
ų
Cell a
4.1278
Å
Cell b
6.1257
Å
Cell c
10.9824
Å
α angle
105.83
°
β angle
90.15
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4BiO2
Cs
4.00 · 57.1%
Bi
1.00 · 14.3%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-0.9591
eV/atom
Corrected total energy
-23.9367
eV
Raw total energy
-22.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6195_spg160

Decomposition

Cs3O Cs3Bi Cs3BiO3

Computed at

2025-04-11 10:25:02

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: agm096333085).

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 agm096333085
data_agm096333085
_cell_length_a     4.12782
_cell_length_b     6.12571
_cell_length_c     10.98242
_cell_angle_alpha  105.83188
_cell_angle_beta   90.15058
_cell_angle_gamma  90.08923
_cell_volume       267.16342
_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
  Cs1 Cs 0.00116 0.41751 0.77034 1.00000
  Cs2 Cs 0.48995 0.20321 0.36463 1.00000
  Cs3 Cs 0.49842 0.78563 0.58513 1.00000
  Cs4 Cs 0.00381 0.56696 0.13879 1.00000
  Bi1 Bi 0.50531 0.00558 0.00338 1.00000
  O1 O 0.00544 0.04907 0.10972 1.00000
  O2 O 0.99590 0.47203 0.52802 1.00000
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