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Cs7RbI8

Alexandria ALEX

Alex-ID: agm045458012 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs7RbI8
Alex-ID
agm045458012
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
946.86
ų
Cell a
11.0075
Å
Cell b
11.0075
Å
Cell c
11.0075
Å
α angle
60.18
°
β angle
60.18
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7RbI8
Cs
7.00 · 43.8%
Rb
1.00 · 6.3%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.5418
eV/atom
Corrected total energy
-44.0328
eV
Raw total energy
-44.0328
eV

Electronic Structure

Indirect band gap
3.8531
eV
Direct band gap
3.8531
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

RbI CsI

Computed at

2024-11-30 01:25:22.416240

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: agm045458012).

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 agm045458012
data_agm045458012
_cell_length_a     11.00752
_cell_length_b     11.00752
_cell_length_c     11.00752
_cell_angle_alpha  60.17628
_cell_angle_beta   60.17628
_cell_angle_gamma  60.17628
_cell_volume       946.85646
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.50000 1.00000
  Cs5 Cs 0.00000 0.00000 0.50000 1.00000
  Cs6 Cs 0.00000 0.50000 0.00000 1.00000
  Cs7 Cs 0.50000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.75419 0.24578 0.24578 1.00000
  I2 I 0.24578 0.75419 0.24578 1.00000
  I3 I 0.25004 0.25004 0.25004 1.00000
  I4 I 0.24578 0.24578 0.75419 1.00000
  I5 I 0.75422 0.75422 0.24581 1.00000
  I6 I 0.74996 0.74996 0.74996 1.00000
  I7 I 0.75422 0.24581 0.75422 1.00000
  I8 I 0.24581 0.75422 0.75422 1.00000
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