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Cs5RbCl6

Alexandria ALEX

Alex-ID: agm006126192 · Space group: C2/m (#12)

Basic Information

Formula
Cs5RbCl6
Alex-ID
agm006126192
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.77
ų
Cell a
8.5854
Å
Cell b
8.5854
Å
Cell c
8.5868
Å
α angle
99.61
°
β angle
99.61
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5RbCl6
Cs
5.00 · 41.7%
Rb
1.00 · 8.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-2.2552
eV/atom
Corrected total energy
-39.8355
eV
Raw total energy
-39.8355
eV

Electronic Structure

Indirect band gap
4.8120
eV
Direct band gap
4.8120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2960
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

RbCl CsCl

Computed at

2023-08-24 11:21:34.354614

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: agm006126192).

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 agm006126192
data_agm006126192
_cell_length_a     8.58538
_cell_length_b     8.58538
_cell_length_c     8.58677
_cell_angle_alpha  99.61160
_cell_angle_beta   99.61160
_cell_angle_gamma  119.98201
_cell_volume       516.77088
_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 0.83279 0.16721 0.50000 1.00000
  Cs2 Cs 0.66644 0.33356 1.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Cs4 Cs 0.33356 0.66644 0.00000 1.00000
  Cs5 Cs 0.16721 0.83279 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.40681 0.08180 0.24546 1.00000
  Cl2 Cl 0.91820 0.59319 0.75454 1.00000
  Cl3 Cl 0.24286 0.24286 0.75585 1.00000
  Cl4 Cl 0.75714 0.75714 0.24415 1.00000
  Cl5 Cl 0.08180 0.40681 0.24546 1.00000
  Cl6 Cl 0.59319 0.91820 0.75454 1.00000
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