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Rb2ReBr5O

Alexandria ALEX

Alex-ID: agm005167528 · Space group: I4mm (#107)

Basic Information

Formula
Rb2ReBr5O
Alex-ID
agm005167528
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
303.33
ų
Cell a
7.4324
Å
Cell b
7.4324
Å
Cell c
7.4324
Å
α angle
95.94
°
β angle
116.63
°
γ angle
116.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ReBr5O
Rb
2.00 · 22.2%
Re
1.00 · 11.1%
Br
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.2046
eV/atom
Corrected total energy
-38.5471
eV
Raw total energy
-37.8448
eV

Electronic Structure

Indirect band gap
0.5918
eV
Direct band gap
0.5918
eV
DOS at Fermi level
-0.3958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

RbBr3 Rb2ReBr6 RbBr ReO3

Computed at

2023-03-26 14:08:55.874239

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: agm005167528).

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 agm005167528
data_agm005167528
_cell_length_a     7.43237
_cell_length_b     7.43237
_cell_length_c     7.43237
_cell_angle_alpha  95.94092
_cell_angle_beta   116.63137
_cell_angle_gamma  116.63137
_cell_volume       303.32967
_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 0.50000 0.24692 0.74692 1.00000
  Rb2 Rb 0.50000 0.74692 0.24692 1.00000
  Re1 Re 1.00000 0.97576 0.97576 1.00000
  Br1 Br 0.46313 0.22777 0.22777 1.00000
  Br2 Br 0.53687 0.76464 0.76464 1.00000
  Br3 Br 0.00000 0.76464 0.22777 1.00000
  Br4 Br 0.00000 0.22777 0.76464 1.00000
  Br5 Br 0.00000 0.24104 0.24104 1.00000
  O1 O 0.00000 0.80460 0.80460 1.00000
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