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Cs4Rb8Cl

Alexandria ALEX

Alex-ID: agm097961576 · Space group: Cm (#8)

Basic Information

Formula
Cs4Rb8Cl
Alex-ID
agm097961576
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,162.83
ų
Cell a
5.1106
Å
Cell b
17.9458
Å
Cell c
14.5817
Å
α angle
66.04
°
β angle
90.00
°
γ angle
73.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb8Cl
Cs
4.00 · 30.8%
Rb
8.00 · 61.5%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.3206
eV/atom
Corrected total energy
-16.5877
eV
Raw total energy
-16.5877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Cs Rb CsCl

Computed at

2025-06-21 02:27:43

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: agm097961576).

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 agm097961576
data_agm097961576
_cell_length_a     5.11058
_cell_length_b     17.94576
_cell_length_c     14.58175
_cell_angle_alpha  66.04202
_cell_angle_beta   90.00391
_cell_angle_gamma  73.67034
_cell_volume       1162.82550
_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 0.00037 0.00095 0.99974 1.00000
  Cs2 Cs 0.99132 0.51267 0.98964 1.00000
  Cs3 Cs 0.99140 0.51242 0.49789 1.00000
  Cs4 Cs 0.98033 0.00977 0.49483 1.00000
  Rb1 Rb 0.31563 0.18280 0.16100 1.00000
  Rb2 Rb 0.30091 0.69684 0.15153 1.00000
  Rb3 Rb 0.32209 0.68865 0.65559 1.00000
  Rb4 Rb 0.31546 0.18223 0.65649 1.00000
  Rb5 Rb 0.65521 0.84312 0.31629 1.00000
  Rb6 Rb 0.65357 0.34665 0.32680 1.00000
  Rb7 Rb 0.66349 0.33618 0.83184 1.00000
  Rb8 Rb 0.65493 0.84345 0.84042 1.00000
  Cl1 Cl 0.65529 0.84426 0.07794 1.00000
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