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Cs6RbI

Alexandria ALEX

Alex-ID: agm005802852 · Space group: C2/c (#15)

Basic Information

Formula
Cs6RbI
Alex-ID
agm005802852
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,611.34
ų
Cell a
9.4882
Å
Cell b
10.4045
Å
Cell c
18.7729
Å
α angle
100.96
°
β angle
90.00
°
γ angle
117.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6RbI
Cs
12.00 · 75.0%
Rb
2.00 · 12.5%
I
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.3510
eV/atom
Corrected total energy
-20.9281
eV
Raw total energy
-20.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
13.5834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_635_spg15

Decomposition

Cs Rb CsI

Computed at

2023-07-25 02:47:43.308486

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: agm005802852).

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 agm005802852
data_agm005802852
_cell_length_a     9.48824
_cell_length_b     10.40452
_cell_length_c     18.77294
_cell_angle_alpha  100.95898
_cell_angle_beta   90.00000
_cell_angle_gamma  117.12720
_cell_volume       1611.34077
_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 0.98665 0.13699 0.38898 1.00000
  Cs2 Cs 0.15035 0.13699 0.88898 1.00000
  Cs3 Cs 0.13166 0.43620 0.67990 1.00000
  Cs4 Cs 0.30455 0.43620 0.17990 1.00000
  Cs5 Cs 0.01335 0.86301 0.61102 1.00000
  Cs6 Cs 0.84965 0.86301 0.11102 1.00000
  Cs7 Cs 0.55601 0.27826 0.53414 1.00000
  Cs8 Cs 0.72225 0.27826 0.03414 1.00000
  Cs9 Cs 0.86834 0.56380 0.32010 1.00000
  Cs10 Cs 0.69545 0.56380 0.82010 1.00000
  Cs11 Cs 0.44399 0.72174 0.46586 1.00000
  Cs12 Cs 0.27775 0.72174 0.96586 1.00000
  Rb1 Rb 0.41070 0.00000 0.25000 1.00000
  Rb2 Rb 0.58930 1.00000 0.75000 1.00000
  I1 I 0.00000 0.50000 0.50000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
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