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Cs2BrO3

Alexandria ALEX

Alex-ID: agm003427811 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2BrO3
Alex-ID
agm003427811
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
395.85
ų
Cell a
7.8099
Å
Cell b
7.8099
Å
Cell c
8.2790
Å
α angle
106.28
°
β angle
106.28
°
γ angle
113.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BrO3
Cs
4.00 · 33.3%
Br
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3850
eV/atom
Formation energy
-1.0104
eV/atom
Corrected total energy
-48.6449
eV
Raw total energy
-44.4312
eV

Electronic Structure

Indirect band gap
0.4145
eV
Direct band gap
0.4612
eV
DOS at Fermi level
0.1135
Total magnetisation
2.1207
μB

Additional Information

Prototype ID

AB2C3_957_spg69

Decomposition

Cs2BrO2 Cs4BrO12 CsBr

Computed at

2022-02-13 20:41:08.503095

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: agm003427811).

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 agm003427811
data_agm003427811
_cell_length_a     7.80990
_cell_length_b     7.80990
_cell_length_c     8.27903
_cell_angle_alpha  106.27713
_cell_angle_beta   106.27713
_cell_angle_gamma  113.93880
_cell_volume       395.84680
_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 0.25000 0.75000 0.50000 1.00000
  Cs2 Cs 0.73497 0.73497 0.00000 1.00000
  Cs3 Cs 0.75000 0.25000 0.50000 1.00000
  Cs4 Cs 0.26503 0.26503 1.00000 1.00000
  Br1 Br 0.72596 0.72596 0.45193 1.00000
  Br2 Br 0.27404 0.27404 0.54807 1.00000
  O1 O 0.53306 0.76958 0.30263 1.00000
  O2 O 0.23042 0.46694 0.69737 1.00000
  O3 O 0.46694 0.23042 0.69737 1.00000
  O4 O 0.76958 0.53306 0.30263 1.00000
  O5 O 0.14146 0.14146 0.28291 1.00000
  O6 O 0.85854 0.85854 0.71709 1.00000
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