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RbH7Cl2

Alexandria ALEX

Alex-ID: agm006201735 · Space group: P1 (#1)

Basic Information

Formula
RbH7Cl2
Alex-ID
agm006201735
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.20
ų
Cell a
12.9077
Å
Cell b
12.3355
Å
Cell c
12.8869
Å
α angle
144.64
°
β angle
32.85
°
γ angle
112.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH7Cl2
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7099
eV/atom
Corrected total energy
-33.2527
eV
Raw total energy
-33.2527
eV

Electronic Structure

Indirect band gap
6.2874
eV
Direct band gap
6.3302
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1061_spg1

Decomposition

RbH7Cl2

Computed at

2023-11-02 23:59:40

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: agm006201735).

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 agm006201735
data_agm006201735
_cell_length_a     12.90774
_cell_length_b     12.33547
_cell_length_c     12.88694
_cell_angle_alpha  144.64064
_cell_angle_beta   32.85383
_cell_angle_gamma  112.51894
_cell_volume       175.20447
_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 0.70902 0.17528 0.86517 1.00000
  H2 H 0.92724 0.84531 0.70412 1.00000
  H3 H 0.57705 0.23766 0.06786 1.00000
  H4 H 0.98800 0.60644 0.65226 1.00000
  H5 H 0.79114 0.44561 0.88224 1.00000
  H6 H 0.76297 0.96423 0.88595 1.00000
  H7 H 0.62672 0.94951 0.24766 1.00000
  Rb1 Rb 0.27338 0.94309 0.39298 1.00000
  Cl1 Cl 0.05504 0.34458 0.65985 1.00000
  Cl2 Cl 0.52184 0.54569 0.11008 1.00000
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