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Cs8Rb6Cd

Alexandria ALEX

Alex-ID: agm005996595 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs8Rb6Cd
Alex-ID
agm005996595
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,478.22
ų
Cell a
11.8423
Å
Cell b
11.8423
Å
Cell c
11.8423
Å
α angle
72.94
°
β angle
72.94
°
γ angle
72.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Rb6Cd
Cs
8.00 · 53.3%
Rb
6.00 · 40.0%
Cd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
0.0098
eV/atom
Corrected total energy
-13.4341
eV
Raw total energy
-13.4341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
15.5514
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_66_spg148

Decomposition

Cs2Cd Cs Rb

Computed at

2023-08-31 12:57:38.836774

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: agm005996595).

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 agm005996595
data_agm005996595
_cell_length_a     11.84228
_cell_length_b     11.84228
_cell_length_c     11.84228
_cell_angle_alpha  72.93787
_cell_angle_beta   72.93788
_cell_angle_gamma  72.93787
_cell_volume       1478.21524
_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 0.12164 0.66952 0.95560 1.00000
  Cs2 Cs 0.04440 0.87836 0.33048 1.00000
  Cs3 Cs 0.33048 0.04440 0.87836 1.00000
  Cs4 Cs 0.74806 0.74806 0.74806 1.00000
  Cs5 Cs 0.25194 0.25194 0.25194 1.00000
  Cs6 Cs 0.66952 0.95560 0.12164 1.00000
  Cs7 Cs 0.95560 0.12164 0.66952 1.00000
  Cs8 Cs 0.87836 0.33048 0.04440 1.00000
  Rb1 Rb 0.18637 0.46066 0.60492 1.00000
  Rb2 Rb 0.39508 0.81363 0.53934 1.00000
  Rb3 Rb 0.53934 0.39508 0.81363 1.00000
  Rb4 Rb 0.46066 0.60492 0.18637 1.00000
  Rb5 Rb 0.60492 0.18637 0.46066 1.00000
  Rb6 Rb 0.81363 0.53934 0.39508 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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