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Cs3(RbH2)2

Alexandria ALEX

Alex-ID: agm005688975 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(RbH2)2
Alex-ID
agm005688975
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.13
ų
Cell a
4.4687
Å
Cell b
7.9099
Å
Cell c
9.9484
Å
α angle
76.41
°
β angle
77.02
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(RbH2)2
Cs
3.00 · 33.3%
Rb
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.1574
eV/atom
Corrected total energy
-18.8804
eV
Raw total energy
-18.8804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1200
eV
DOS at Fermi level
1.5850
Total magnetisation
0.6622
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

RbH Cs CsH

Computed at

2023-06-27 04:05:25.897284

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: agm005688975).

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 agm005688975
data_agm005688975
_cell_length_a     4.46872
_cell_length_b     7.90991
_cell_length_c     9.94844
_cell_angle_alpha  76.41093
_cell_angle_beta   77.02103
_cell_angle_gamma  73.59199
_cell_volume       323.12943
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.19915 0.40291 0.19879 1.00000
  Cs3 Cs 0.80085 0.59709 0.80121 1.00000
  Rb1 Rb 0.61125 0.16501 0.61249 1.00000
  Rb2 Rb 0.38875 0.83499 0.38751 1.00000
  H1 H 0.79946 0.09047 0.31061 1.00000
  H2 H 0.20054 0.90953 0.68939 1.00000
  H3 H 0.40319 0.29338 0.90023 1.00000
  H4 H 0.59681 0.70662 0.09977 1.00000
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