Navigation

HEAS Data Platform · Materials Science Database

RbH4Cl

Alexandria ALEX

Alex-ID: agm005771026 · Space group: P-1 (#2)

Basic Information

Formula
RbH4Cl
Alex-ID
agm005771026
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.36
ų
Cell a
11.0471
Å
Cell b
5.4199
Å
Cell c
7.6471
Å
α angle
53.38
°
β angle
83.85
°
γ angle
125.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH4Cl
Rb
2.00 · 16.7%
H
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8088
eV/atom
Corrected total energy
-40.0659
eV
Raw total energy
-40.0659
eV

Electronic Structure

Indirect band gap
5.4948
eV
Direct band gap
5.5357
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1383
μB

Additional Information

Prototype ID

ABC4_2506_spg2

Decomposition

RbH4Cl

Computed at

2023-07-10 18:49:40.160258

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: agm005771026).

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 agm005771026
data_agm005771026
_cell_length_a     11.04712
_cell_length_b     5.41988
_cell_length_c     7.64705
_cell_angle_alpha  53.38490
_cell_angle_beta   83.85180
_cell_angle_gamma  125.50761
_cell_volume       215.36388
_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 0.75112 0.11789 0.40523 1.00000
  Rb2 Rb 0.24889 0.88211 0.59477 1.00000
  H1 H 0.38948 0.97104 0.14484 1.00000
  H2 H 0.61052 0.02896 0.85516 1.00000
  H3 H 0.55907 0.03205 0.79756 1.00000
  H4 H 0.44092 0.96794 0.20245 1.00000
  H5 H 0.08775 0.00002 0.27734 1.00000
  H6 H 0.98605 0.12235 0.58460 1.00000
  H7 H 0.01395 0.87765 0.41540 1.00000
  H8 H 0.91225 0.99998 0.72266 1.00000
  Cl1 Cl 0.74709 0.85218 0.12287 1.00000
  Cl2 Cl 0.25292 0.14783 0.87713 1.00000
Get direct link