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Rb2H7Cl

Alexandria ALEX

Alex-ID: agm006201737 · Space group: P1 (#1)

Basic Information

Formula
Rb2H7Cl
Alex-ID
agm006201737
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.95
ų
Cell a
5.2486
Å
Cell b
5.4745
Å
Cell c
6.5908
Å
α angle
92.53
°
β angle
87.81
°
γ angle
111.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H7Cl
H
7.00 · 70.0%
Rb
2.00 · 20.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-31.3321
eV
Raw total energy
-31.3321
eV

Electronic Structure

Indirect band gap
3.3068
eV
Direct band gap
3.5642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1642_spg1

Decomposition

RbH7 RbCl

Computed at

2023-11-02 03:27:59

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: agm006201737).

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 agm006201737
data_agm006201737
_cell_length_a     5.24856
_cell_length_b     5.47449
_cell_length_c     6.59080
_cell_angle_alpha  92.52705
_cell_angle_beta   87.81222
_cell_angle_gamma  111.52174
_cell_volume       175.95062
_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
  H1 H 0.75656 0.76820 0.43021 1.00000
  H2 H 0.11860 0.96112 0.83888 1.00000
  H3 H 0.43598 0.57592 0.60293 1.00000
  H4 H 0.87953 0.83719 0.35907 1.00000
  H5 H 0.35950 0.85762 0.43598 1.00000
  H6 H 0.34233 0.96298 0.37067 1.00000
  H7 H 0.18618 0.88672 0.77023 1.00000
  Rb1 Rb 0.85096 0.31882 0.56571 1.00000
  Rb2 Rb 0.47108 0.62635 0.03519 1.00000
  Cl1 Cl 0.83167 0.26248 0.05930 1.00000
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