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Rb2HBrO

Alexandria ALEX

Alex-ID: agm006907979 · Space group: Cm (#8)

Basic Information

Formula
Rb2HBrO
Alex-ID
agm006907979
Elements
4
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
158.90
ų
Cell a
5.1382
Å
Cell b
5.1382
Å
Cell c
8.9435
Å
α angle
65.04
°
β angle
114.96
°
γ angle
130.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HBrO
Rb
2.00 · 40.0%
H
1.00 · 20.0%
Br
1.00 · 20.0%
O
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.6007
eV/atom
Corrected total energy
-19.8096
eV
Raw total energy
-19.1073
eV

Electronic Structure

Indirect band gap
2.8677
eV
Direct band gap
2.9076
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0970
μB

Additional Information

Prototype ID

ABCD2_146_spg8

Decomposition

RbBr RbHO

Computed at

2025-04-16 14:58:14

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: agm006907979).

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 agm006907979
data_agm006907979
_cell_length_a     5.13821
_cell_length_b     5.13821
_cell_length_c     8.94346
_cell_angle_alpha  65.04495
_cell_angle_beta   114.95505
_cell_angle_gamma  130.54022
_cell_volume       158.90483
_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 0.31515 0.68485 0.88113 1.00000
  Rb2 Rb 0.48298 0.51702 0.36508 1.00000
  H1 H 0.75514 0.24486 0.11253 1.00000
  Br1 Br 0.89840 0.10160 0.62171 1.00000
  O1 O 0.86177 0.13823 0.11749 1.00000
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