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Rb9H2Cl

Alexandria ALEX

Alex-ID: agm101337063 · Space group: P1 (#1)

Basic Information

Formula
Rb9H2Cl
Alex-ID
agm101337063
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
767.16
ų
Cell a
4.7085
Å
Cell b
13.4363
Å
Cell c
13.4423
Å
α angle
115.43
°
β angle
91.32
°
γ angle
91.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9H2Cl
Rb
9.00 · 75.0%
H
2.00 · 16.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-20.7922
eV
Raw total energy
-20.7922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.8521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_667_spg1

Decomposition

RbH Rb RbCl

Computed at

2025-05-19 17:55:56

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: agm101337063).

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 agm101337063
data_agm101337063
_cell_length_a     4.70853
_cell_length_b     13.43635
_cell_length_c     13.44229
_cell_angle_alpha  115.42793
_cell_angle_beta   91.31594
_cell_angle_gamma  91.62722
_cell_volume       767.15536
_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 0.47684 0.04772 0.13158 1.00000
  Rb2 Rb 0.94285 0.71909 0.10046 1.00000
  Rb3 Rb 0.00264 0.38608 0.47011 1.00000
  Rb4 Rb 0.06984 0.38585 0.12939 1.00000
  Rb5 Rb 0.94625 0.02132 0.80526 1.00000
  Rb6 Rb 0.53775 0.33632 0.74658 1.00000
  Rb7 Rb 0.41773 0.71601 0.79718 1.00000
  Rb8 Rb 0.04199 0.04455 0.46842 1.00000
  Rb9 Rb 0.55326 0.66310 0.41972 1.00000
  H1 H 0.03953 0.52887 0.35485 1.00000
  H2 H 0.02440 0.27004 0.61271 1.00000
  Cl1 Cl 0.94693 0.88105 0.96374 1.00000
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