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Cs4RbI

Alexandria ALEX

Alex-ID: agm005759032 · Space group: C2/c (#15)

Basic Information

Formula
Cs4RbI
Alex-ID
agm005759032
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,185.71
ų
Cell a
9.3056
Å
Cell b
12.8567
Å
Cell c
12.3642
Å
α angle
114.24
°
β angle
103.01
°
γ angle
106.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4RbI
Cs
8.00 · 66.7%
Rb
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.4480
eV/atom
Corrected total energy
-17.2632
eV
Raw total energy
-17.2632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
9.1231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2803_spg15

Decomposition

Cs Rb CsI

Computed at

2023-07-31 05:07:56.646114

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: agm005759032).

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 agm005759032
data_agm005759032
_cell_length_a     9.30558
_cell_length_b     12.85667
_cell_length_c     12.36415
_cell_angle_alpha  114.23810
_cell_angle_beta   103.01365
_cell_angle_gamma  106.89882
_cell_volume       1185.71116
_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 0.28851 0.93024 0.59058 1.00000
  Cs2 Cs 0.02798 0.84785 0.12000 1.00000
  Cs3 Cs 0.19793 0.33966 0.40942 1.00000
  Cs4 Cs 0.40798 0.72786 0.88000 1.00000
  Cs5 Cs 0.71149 0.06976 0.40942 1.00000
  Cs6 Cs 0.80207 0.66034 0.59058 1.00000
  Cs7 Cs 0.97202 0.15215 0.88000 1.00000
  Cs8 Cs 0.59202 0.27214 0.12000 1.00000
  Rb1 Rb 0.35132 0.60132 0.20264 1.00000
  Rb2 Rb 0.64868 0.39868 0.79736 1.00000
  I1 I 0.80432 0.05432 0.10863 1.00000
  I2 I 0.19568 0.94568 0.89137 1.00000
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