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Rb5I2BrO

Alexandria ALEX

Alex-ID: agm005177735 · Space group: Immm (#71)

Basic Information

Formula
Rb5I2BrO
Alex-ID
agm005177735
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.00
ų
Cell a
5.5232
Å
Cell b
8.1155
Å
Cell c
10.0285
Å
α angle
113.87
°
β angle
105.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5I2BrO
Rb
5.00 · 55.6%
I
2.00 · 22.2%
Br
1.00 · 11.1%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-1.4361
eV/atom
Corrected total energy
-27.4941
eV
Raw total energy
-26.7918
eV

Electronic Structure

Indirect band gap
0.9758
eV
Direct band gap
0.9758
eV
DOS at Fermi level
-0.0304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

RbBr Rb4I2O

Computed at

2023-01-17 17:17:25.800156

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: agm005177735).

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 agm005177735
data_agm005177735
_cell_length_a     5.52323
_cell_length_b     8.11554
_cell_length_c     10.02854
_cell_angle_alpha  113.86745
_cell_angle_beta   105.98441
_cell_angle_gamma  90.00000
_cell_volume       391.99729
_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 0.61315 0.87434 0.22630 1.00000
  Rb2 Rb 0.38685 0.12566 0.77370 1.00000
  Rb3 Rb 0.38685 0.64804 0.77370 1.00000
  Rb4 Rb 0.61315 0.35196 0.22630 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.20994 0.20994 0.41988 1.00000
  I2 I 0.79006 0.79006 0.58012 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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