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Cs4Br3O2

Alexandria ALEX

Alex-ID: agm005648638 · Space group: C2/c (#15)

Basic Information

Formula
Cs4Br3O2
Alex-ID
agm005648638
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
776.65
ų
Cell a
9.7070
Å
Cell b
9.2814
Å
Cell c
9.8320
Å
α angle
118.16
°
β angle
95.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Br3O2
Cs
8.00 · 44.4%
Br
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.6016
eV/atom
Corrected total energy
-65.5504
eV
Raw total energy
-62.7412
eV

Electronic Structure

Indirect band gap
0.4518
eV
Direct band gap
0.4518
eV
DOS at Fermi level
1.2959
Total magnetisation
2.0030
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Cs2BrO2 CsBr

Computed at

2023-06-30 21:00:26.119035

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: agm005648638).

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 agm005648638
data_agm005648638
_cell_length_a     9.70695
_cell_length_b     9.28142
_cell_length_c     9.83199
_cell_angle_alpha  118.16424
_cell_angle_beta   95.28549
_cell_angle_gamma  90.00000
_cell_volume       776.65063
_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 0.46923 0.72325 0.89689 1.00000
  Cs2 Cs 0.03077 0.82636 0.10311 1.00000
  Cs3 Cs 0.53077 0.27675 0.10311 1.00000
  Cs4 Cs 0.96923 0.17364 0.89689 1.00000
  Cs5 Cs 0.82753 0.69816 0.44460 1.00000
  Cs6 Cs 0.67247 0.25356 0.55540 1.00000
  Cs7 Cs 0.17247 0.30184 0.55540 1.00000
  Cs8 Cs 0.32753 0.74644 0.44460 1.00000
  Br1 Br 0.11295 0.75512 0.73276 1.00000
  Br2 Br 0.38705 0.02235 0.26724 1.00000
  Br3 Br 0.88705 0.24488 0.26724 1.00000
  Br4 Br 0.61295 0.97765 0.73276 1.00000
  Br5 Br 0.75000 0.52914 1.00000 1.00000
  Br6 Br 0.25000 0.47086 0.00000 1.00000
  O1 O 0.54602 0.50089 0.45284 1.00000
  O2 O 0.95398 0.04805 0.54716 1.00000
  O3 O 0.45398 0.49911 0.54716 1.00000
  O4 O 0.04602 0.95195 0.45284 1.00000
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