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Rb2HSCl

Alexandria ALEX

Alex-ID: agm007632629 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2HSCl
Alex-ID
agm007632629
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
316.77
ų
Cell a
4.9450
Å
Cell b
6.8609
Å
Cell c
9.4011
Å
α angle
83.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HSCl
Rb
4.00 · 40.0%
H
2.00 · 20.0%
S
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.5113
eV/atom
Corrected total energy
-36.2254
eV
Raw total energy
-34.8985
eV

Electronic Structure

Indirect band gap
3.3715
eV
Direct band gap
3.3715
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_129_spg11

Decomposition

RbHS RbCl

Computed at

2024-04-22 11:39:26.081187

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: agm007632629).

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 agm007632629
data_agm007632629
_cell_length_a     4.94496
_cell_length_b     6.86086
_cell_length_c     9.40106
_cell_angle_alpha  83.30069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.76902
_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 0.25000 0.27452 0.88453 1.00000
  Rb2 Rb 0.25000 0.24010 0.38113 1.00000
  Rb3 Rb 0.75000 0.72548 0.11547 1.00000
  Rb4 Rb 0.75000 0.75990 0.61887 1.00000
  H1 H 0.75000 0.13107 0.74709 1.00000
  H2 H 0.25000 0.86893 0.25291 1.00000
  S1 S 0.75000 0.26577 0.63018 1.00000
  S2 S 0.25000 0.73423 0.36982 1.00000
  Cl1 Cl 0.75000 0.23068 0.12683 1.00000
  Cl2 Cl 0.25000 0.76932 0.87317 1.00000
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