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Rb2H2S

Alexandria ALEX

Alex-ID: agm007288968 · Space group: C2/c (#15)

Basic Information

Formula
Rb2H2S
Alex-ID
agm007288968
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.13
ų
Cell a
5.5860
Å
Cell b
5.5860
Å
Cell c
9.6171
Å
α angle
71.75
°
β angle
71.75
°
γ angle
59.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H2S
Rb
4.00 · 40.0%
H
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.7877
eV/atom
Corrected total energy
-32.9615
eV
Raw total energy
-31.6346
eV

Electronic Structure

Indirect band gap
3.2588
eV
Direct band gap
3.4201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4350_spg2

Decomposition

Rb2H2S

Computed at

2024-08-26 05:17:48.884224

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: agm007288968).

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 agm007288968
data_agm007288968
_cell_length_a     5.58600
_cell_length_b     5.58600
_cell_length_c     9.61708
_cell_angle_alpha  71.74808
_cell_angle_beta   71.74808
_cell_angle_gamma  59.05995
_cell_volume       240.13244
_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 0.86198 0.39007 0.37350 1.00000
  Rb2 Rb 0.39007 0.86198 0.87350 1.00000
  Rb3 Rb 0.13802 0.60993 0.62650 1.00000
  Rb4 Rb 0.60993 0.13802 0.12650 1.00000
  H1 H 0.97797 0.57659 0.98028 1.00000
  H2 H 0.42341 0.02203 0.51972 1.00000
  H3 H 0.02203 0.42341 0.01972 1.00000
  H4 H 0.57659 0.97797 0.48028 1.00000
  S1 S 0.77312 0.22688 0.75000 1.00000
  S2 S 0.22688 0.77312 0.25000 1.00000
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