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CsRbH

Alexandria ALEX

Alex-ID: agm005684243 · Space group: C2/m (#12)

Basic Information

Formula
CsRbH
Alex-ID
agm005684243
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.10
ų
Cell a
9.1384
Å
Cell b
9.1384
Å
Cell c
9.1008
Å
α angle
54.63
°
β angle
54.63
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbH
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.0826
eV/atom
Corrected total energy
-10.6230
eV
Raw total energy
-10.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
2.3493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_76_spg12

Decomposition

RbH Cs

Computed at

2023-06-19 11:42:06.173586

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: agm005684243).

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 agm005684243
data_agm005684243
_cell_length_a     9.13836
_cell_length_b     9.13839
_cell_length_c     9.10077
_cell_angle_alpha  54.62778
_cell_angle_beta   54.62734
_cell_angle_gamma  32.77646
_cell_volume       328.09550
_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
  Cs1 Cs 0.15264 0.65264 0.51297 1.00000
  Cs2 Cs 0.84736 0.34736 0.48703 1.00000
  Rb1 Rb 0.59498 0.09496 0.07150 1.00000
  Rb2 Rb 0.40502 0.90504 0.92850 1.00000
  H1 H 0.37743 0.87743 0.27568 1.00000
  H2 H 0.62257 0.12257 0.72432 1.00000
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