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RbHSO2

Alexandria ALEX

Alex-ID: agm005265322 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbHSO2
Alex-ID
agm005265322
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.15
ų
Cell a
6.1182
Å
Cell b
6.1182
Å
Cell c
11.9956
Å
α angle
72.61
°
β angle
72.61
°
γ angle
58.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHSO2
Rb
4.00 · 20.0%
H
4.00 · 20.0%
S
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-1.7879
eV/atom
Corrected total energy
-108.7625
eV
Raw total energy
-100.4903
eV

Electronic Structure

Indirect band gap
3.2995
eV
Direct band gap
3.3775
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2094_spg12

Decomposition

Rb2S5 Rb2SO4 H2O

Computed at

2023-05-08 04:07:28.993965

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: agm005265322).

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 agm005265322
data_agm005265322
_cell_length_a     6.11823
_cell_length_b     6.11823
_cell_length_c     11.99560
_cell_angle_alpha  72.61307
_cell_angle_beta   72.61307
_cell_angle_gamma  58.34799
_cell_volume       359.15331
_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 0.80847 0.80847 0.67587 1.00000
  Rb2 Rb 0.19153 0.19153 0.32413 1.00000
  Rb3 Rb 0.63194 0.63194 0.07585 1.00000
  Rb4 Rb 0.36806 0.36806 0.92415 1.00000
  H1 H 0.49115 0.49115 0.39788 1.00000
  H2 H 0.50885 0.50885 0.60212 1.00000
  H3 H 0.64999 0.64999 0.36098 1.00000
  H4 H 0.35001 0.35001 0.63902 1.00000
  S1 S 0.84779 0.84779 0.36771 1.00000
  S2 S 0.15221 0.15221 0.63229 1.00000
  S3 S 0.92146 0.92146 0.18421 1.00000
  S4 S 0.07854 0.07854 0.81579 1.00000
  O1 O 0.66576 0.07693 0.14328 1.00000
  O2 O 0.07693 0.66576 0.14328 1.00000
  O3 O 0.33424 0.92307 0.85672 1.00000
  O4 O 0.92307 0.33424 0.85672 1.00000
  O5 O 0.93086 0.93086 0.85435 1.00000
  O6 O 0.06914 0.06914 0.14565 1.00000
  O7 O 0.57371 0.57371 0.33035 1.00000
  O8 O 0.42629 0.42629 0.66965 1.00000
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