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Rb8Br5O

Alexandria ALEX

Alex-ID: agm003680452 · Space group: F-43m (#216)

Basic Information

Formula
Rb8Br5O
Alex-ID
agm003680452
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
705.62
ų
Cell a
9.9930
Å
Cell b
9.9930
Å
Cell c
9.9930
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Br5O
Rb
8.00 · 57.1%
Br
5.00 · 35.7%
O
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-1.4197
eV/atom
Corrected total energy
-40.9386
eV
Raw total energy
-40.2363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Rb6Br4O Rb9O2 RbBr

Computed at

2022-04-28 07:03:26.678243

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: agm003680452).

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 agm003680452
data_agm003680452
_cell_length_a     9.99301
_cell_length_b     9.99301
_cell_length_c     9.99301
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       705.62443
_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
  Rb1 Rb 0.35859 0.92424 0.35859 1.00000
  Rb2 Rb 0.92424 0.35859 0.35859 1.00000
  Rb3 Rb 0.35859 0.35859 0.35859 1.00000
  Rb4 Rb 0.35859 0.35859 0.92424 1.00000
  Rb5 Rb 0.86507 0.86507 0.40478 1.00000
  Rb6 Rb 0.40478 0.86507 0.86507 1.00000
  Rb7 Rb 0.86507 0.86507 0.86507 1.00000
  Rb8 Rb 0.86507 0.40478 0.86507 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.62477 0.62477 0.12568 1.00000
  Br3 Br 0.62477 0.62477 0.62477 1.00000
  Br4 Br 0.12568 0.62477 0.62477 1.00000
  Br5 Br 0.62477 0.12568 0.62477 1.00000
  O1 O 0.25000 0.25000 0.25000 1.00000
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