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Cs5RbI6

Alexandria ALEX

Alex-ID: agm033733693 · Space group: C2/m (#12)

Basic Information

Formula
Cs5RbI6
Alex-ID
agm033733693
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
706.15
ų
Cell a
5.4967
Å
Cell b
11.0118
Å
Cell c
12.2957
Å
α angle
103.08
°
β angle
102.72
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5RbI6
Cs
5.00 · 41.7%
Rb
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.5394
eV/atom
Corrected total energy
-33.0229
eV
Raw total energy
-33.0229
eV

Electronic Structure

Indirect band gap
3.8514
eV
Direct band gap
3.8514
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

RbI CsI

Computed at

2024-12-09 14:26:41

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: agm033733693).

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 agm033733693
data_agm033733693
_cell_length_a     5.49668
_cell_length_b     11.01182
_cell_length_c     12.29570
_cell_angle_alpha  103.08478
_cell_angle_beta   102.72283
_cell_angle_gamma  89.99155
_cell_volume       706.14809
_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 0.16619 0.33110 0.33210 1.00000
  Cs2 Cs 0.83381 0.66890 0.66790 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.16710 0.83376 0.33413 1.00000
  Cs5 Cs 0.83290 0.16624 0.66587 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  I1 I 0.66331 0.08012 0.32617 1.00000
  I2 I 0.33352 0.41707 0.66713 1.00000
  I3 I 0.33669 0.91988 0.67383 1.00000
  I4 I 0.00034 0.75945 0.00066 1.00000
  I5 I 0.99966 0.24055 0.99934 1.00000
  I6 I 0.66648 0.58293 0.33287 1.00000
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