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CsSn3Cl8

Alexandria ALEX

Alex-ID: agm006006512 · Space group: Cm (#8)

Basic Information

Formula
CsSn3Cl8
Alex-ID
agm006006512
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
434.23
ų
Cell a
5.3760
Å
Cell b
10.3355
Å
Cell c
9.2556
Å
α angle
116.98
°
β angle
106.63
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSn3Cl8
Cs
1.00 · 8.3%
Sn
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.5320
eV/atom
Corrected total energy
-41.2792
eV
Raw total energy
-41.2792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_312_spg8

Decomposition

Cs2SnCl6 SnCl2

Computed at

2023-09-08 00:56:03.288685

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: agm006006512).

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 agm006006512
data_agm006006512
_cell_length_a     5.37605
_cell_length_b     10.33551
_cell_length_c     9.25556
_cell_angle_alpha  116.98328
_cell_angle_beta   106.62866
_cell_angle_gamma  75.10652
_cell_volume       434.22872
_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 0.20715 0.80280 0.72082 1.00000
  Sn1 Sn 0.49769 0.29223 0.79273 1.00000
  Sn2 Sn 0.78909 0.30076 0.38743 1.00000
  Sn3 Sn 0.49130 0.79330 0.27481 1.00000
  Cl1 Cl 0.43564 0.58425 0.95685 1.00000
  Cl2 Cl 0.55799 0.98643 0.60355 1.00000
  Cl3 Cl 0.98569 0.28728 0.76280 1.00000
  Cl4 Cl 0.32369 0.35463 0.50380 1.00000
  Cl5 Cl 0.69766 0.57605 0.47226 1.00000
  Cl6 Cl 0.01205 0.76879 0.29201 1.00000
  Cl7 Cl 0.65700 0.23790 0.06361 1.00000
  Cl8 Cl 0.34333 0.98526 0.16590 1.00000
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