Navigation

HEAS Data Platform · Materials Science Database

Cs6SnCl8

Alexandria ALEX

Alex-ID: agm005996945 · Space group: R-3 (#148)

Basic Information

Formula
Cs6SnCl8
Alex-ID
agm005996945
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
608.69
ų
Cell a
8.9819
Å
Cell b
8.9819
Å
Cell c
8.9819
Å
α angle
68.95
°
β angle
68.95
°
γ angle
68.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6SnCl8
Cs
6.00 · 40.0%
Sn
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-2.0873
eV/atom
Corrected total energy
-50.4822
eV
Raw total energy
-50.4822
eV

Electronic Structure

Indirect band gap
3.8520
eV
Direct band gap
3.8739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Cs4SnCl6 CsCl

Computed at

2023-08-31 02:38:08.853440

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: agm005996945).

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 agm005996945
data_agm005996945
_cell_length_a     8.98186
_cell_length_b     8.98186
_cell_length_c     8.98186
_cell_angle_alpha  68.95123
_cell_angle_beta   68.95124
_cell_angle_gamma  68.95124
_cell_volume       608.69396
_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 0.06151 0.48667 0.69753 1.00000
  Cs2 Cs 0.30247 0.93849 0.51333 1.00000
  Cs3 Cs 0.51333 0.30247 0.93849 1.00000
  Cs4 Cs 0.48667 0.69753 0.06151 1.00000
  Cs5 Cs 0.69753 0.06151 0.48667 1.00000
  Cs6 Cs 0.93849 0.51333 0.30247 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.15999 0.68966 0.90854 1.00000
  Cl2 Cl 0.09146 0.84001 0.31034 1.00000
  Cl3 Cl 0.31034 0.09146 0.84001 1.00000
  Cl4 Cl 0.65736 0.65736 0.65736 1.00000
  Cl5 Cl 0.34264 0.34264 0.34264 1.00000
  Cl6 Cl 0.68966 0.90854 0.15999 1.00000
  Cl7 Cl 0.90854 0.15999 0.68966 1.00000
  Cl8 Cl 0.84001 0.31034 0.09146 1.00000
Get direct link