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Rb2HSeCl

Alexandria ALEX

Alex-ID: agm007632632 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2HSeCl
Alex-ID
agm007632632
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
335.53
ų
Cell a
7.0377
Å
Cell b
5.0194
Å
Cell c
9.5715
Å
α angle
90.00
°
β angle
97.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HSeCl
Rb
4.00 · 40.0%
H
2.00 · 20.0%
Se
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.3228
eV/atom
Corrected total energy
-33.0666
eV
Raw total energy
-33.0666
eV

Electronic Structure

Indirect band gap
2.8487
eV
Direct band gap
2.8487
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

RbHSe RbCl

Computed at

2025-02-02 05:17:16

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: agm007632632).

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 agm007632632
data_agm007632632
_cell_length_a     7.03767
_cell_length_b     5.01939
_cell_length_c     9.57149
_cell_angle_alpha  90.00000
_cell_angle_beta   97.08178
_cell_angle_gamma  90.00000
_cell_volume       335.53166
_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 0.22406 0.75000 0.88846 1.00000
  Rb2 Rb 0.26812 0.75000 0.36892 1.00000
  Rb3 Rb 0.77594 0.25000 0.11154 1.00000
  Rb4 Rb 0.73188 0.25000 0.63108 1.00000
  H1 H 0.36684 0.25000 0.75326 1.00000
  H2 H 0.63316 0.75000 0.24674 1.00000
  Se1 Se 0.22422 0.25000 0.62516 1.00000
  Se2 Se 0.77578 0.75000 0.37484 1.00000
  Cl1 Cl 0.26694 0.25000 0.12221 1.00000
  Cl2 Cl 0.73306 0.75000 0.87779 1.00000
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