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Cs5RbCl6

Alexandria ALEX

Alex-ID: agm033194489 · Space group: C2/m (#12)

Basic Information

Formula
Cs5RbCl6
Alex-ID
agm033194489
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.77
ų
Cell a
11.0794
Å
Cell b
11.0794
Å
Cell c
9.9208
Å
α angle
77.11
°
β angle
77.11
°
γ angle
25.84
°

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
0.0030
eV/atom
Formation energy
-2.2548
eV/atom
Corrected total energy
-39.8302
eV
Raw total energy
-39.8302
eV

Electronic Structure

Indirect band gap
4.8054
eV
Direct band gap
4.8054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3084
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

RbCl CsCl

Computed at

2024-09-26 01:21:59.174164

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: agm033194489).

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 agm033194489
data_agm033194489
_cell_length_a     11.07943
_cell_length_b     11.07943
_cell_length_c     9.92085
_cell_angle_alpha  77.11118
_cell_angle_beta   77.11118
_cell_angle_gamma  25.84338
_cell_volume       516.77497
_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 0.83431 0.83431 0.33112 1.00000
  Cs2 Cs 0.16569 0.16569 0.66888 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Cs4 Cs 0.83343 0.83343 0.83477 1.00000
  Cs5 Cs 0.16657 0.16657 0.16523 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.33718 0.33718 0.08069 1.00000
  Cl2 Cl 0.66658 0.66658 0.41639 1.00000
  Cl3 Cl 0.66282 0.66282 0.91931 1.00000
  Cl4 Cl 0.99974 0.99974 0.76016 1.00000
  Cl5 Cl 0.00026 0.00026 0.23984 1.00000
  Cl6 Cl 0.33342 0.33342 0.58361 1.00000
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