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Cs6CdCl8

Alexandria ALEX

Alex-ID: agm005996751 · Space group: R-3 (#148)

Basic Information

Formula
Cs6CdCl8
Alex-ID
agm005996751
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
587.72
ų
Cell a
8.8554
Å
Cell b
8.8554
Å
Cell c
8.8554
Å
α angle
69.42
°
β angle
69.42
°
γ angle
69.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6CdCl8
Cs
6.00 · 40.0%
Cd
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-2.0936
eV/atom
Corrected total energy
-47.4965
eV
Raw total energy
-47.4965
eV

Electronic Structure

Indirect band gap
4.0188
eV
Direct band gap
4.0576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2075
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Cs4CdCl6 CsCl

Computed at

2023-08-31 02:24:26.099095

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: agm005996751).

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 agm005996751
data_agm005996751
_cell_length_a     8.85542
_cell_length_b     8.85541
_cell_length_c     8.85542
_cell_angle_alpha  69.42487
_cell_angle_beta   69.42487
_cell_angle_gamma  69.42486
_cell_volume       587.72069
_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 0.06009 0.48559 0.70193 1.00000
  Cs2 Cs 0.29807 0.93991 0.51441 1.00000
  Cs3 Cs 0.51441 0.29807 0.93991 1.00000
  Cs4 Cs 0.48559 0.70193 0.06009 1.00000
  Cs5 Cs 0.70193 0.06009 0.48559 1.00000
  Cs6 Cs 0.93991 0.51441 0.29807 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.15006 0.70576 0.91094 1.00000
  Cl2 Cl 0.08906 0.84994 0.29424 1.00000
  Cl3 Cl 0.29424 0.08906 0.84994 1.00000
  Cl4 Cl 0.65332 0.65332 0.65332 1.00000
  Cl5 Cl 0.34668 0.34668 0.34668 1.00000
  Cl6 Cl 0.70576 0.91094 0.15006 1.00000
  Cl7 Cl 0.91094 0.15006 0.70576 1.00000
  Cl8 Cl 0.84994 0.29424 0.08906 1.00000
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