Cs5(BiO3)2

Alexandria ALEX

Alex-ID: agm005648526 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs5(BiO3)2

Alex-ID

agm005648526

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

746.02

Å³

Cell a

4.3996

Cell b

12.2362

Cell c

14.6620

α angle

90.00

β angle

70.94

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(BiO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0651

eV/atom

Formation energy

-1.5656

eV/atom

Corrected total energy

-124.2920

Raw total energy

-115.8646

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0010

DOS at Fermi level

3.3077

Total magnetisation

0.0426

μB

Additional Information

Prototype ID

A2B5C6_70_spg14

Decomposition

Cs3BiO4 CsBiO2 Cs3BiO3

Computed at

2023-06-20 09:37:12.596231

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: agm005648526).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648526
data_agm005648526
_cell_length_a     4.39957
_cell_length_b     12.23615
_cell_length_c     14.66203
_cell_angle_alpha  90.00000
_cell_angle_beta   70.93597
_cell_angle_gamma  90.00000
_cell_volume       746.02241
_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 0.23323 0.33948 0.49817 1.00000
  Cs2 Cs 0.76677 0.66052 0.50183 1.00000
  Cs3 Cs 0.76677 0.83948 0.00183 1.00000
  Cs4 Cs 0.23323 0.16052 0.99817 1.00000
  Cs5 Cs 0.49999 0.56232 0.26308 1.00000
  Cs6 Cs 0.50001 0.43768 0.73692 1.00000
  Cs7 Cs 0.50001 0.06232 0.23692 1.00000
  Cs8 Cs 0.49999 0.93768 0.76308 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.96751 0.30802 0.28105 1.00000
  Bi2 Bi 0.03249 0.69198 0.71895 1.00000
  Bi3 Bi 0.03249 0.80802 0.21895 1.00000
  Bi4 Bi 0.96751 0.19198 0.78105 1.00000
  O1 O 0.85618 0.17794 0.37969 1.00000
  O2 O 0.14382 0.82206 0.62031 1.00000
  O3 O 0.14382 0.67794 0.12031 1.00000
  O4 O 0.85618 0.32206 0.87969 1.00000
  O5 O 0.52139 0.31335 0.23060 1.00000
  O6 O 0.47861 0.68665 0.76940 1.00000
  O7 O 0.47861 0.81335 0.26940 1.00000
  O8 O 0.52139 0.18665 0.73060 1.00000
  O9 O 0.86780 0.43994 0.37675 1.00000
  O10 O 0.13220 0.56006 0.62325 1.00000
  O11 O 0.13220 0.93994 0.12325 1.00000
  O12 O 0.86780 0.06006 0.87675 1.00000

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