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Sn(S3Cl4)2

Alexandria ALEX

Alex-ID: agm005996846 · Space group: P-1 (#2)

Basic Information

Formula
Sn(S3Cl4)2
Alex-ID
agm005996846
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
571.78
ų
Cell a
8.6562
Å
Cell b
8.2090
Å
Cell c
9.1349
Å
α angle
67.76
°
β angle
91.37
°
γ angle
74.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(S3Cl4)2
Sn
1.00 · 6.7%
S
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.7977
eV/atom
Corrected total energy
-50.7638
eV
Raw total energy
-46.7830
eV

Electronic Structure

Indirect band gap
0.2970
eV
Direct band gap
0.2970
eV
DOS at Fermi level
1.5020
Total magnetisation
1.9747
μB

Additional Information

Prototype ID

AB6C8_292_spg2

Decomposition

Sn(S4Cl)4 SnCl4 SCl

Computed at

2023-08-31 20:48:40.966836

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: agm005996846).

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 agm005996846
data_agm005996846
_cell_length_a     8.65619
_cell_length_b     8.20898
_cell_length_c     9.13487
_cell_angle_alpha  67.76338
_cell_angle_beta   91.37184
_cell_angle_gamma  74.07102
_cell_volume       571.77761
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.05644 0.38619 0.58100 1.00000
  S2 S 0.41064 0.97142 0.44121 1.00000
  S3 S 0.56339 0.37723 0.05398 1.00000
  S4 S 0.43661 0.62277 0.94602 1.00000
  S5 S 0.58936 0.02858 0.55879 1.00000
  S6 S 0.94356 0.61381 0.41900 1.00000
  Cl1 Cl 0.11032 0.68230 0.00674 1.00000
  Cl2 Cl 0.08715 0.87492 0.29966 1.00000
  Cl3 Cl 0.25815 0.05476 0.95343 1.00000
  Cl4 Cl 0.69986 0.76352 0.70809 1.00000
  Cl5 Cl 0.30014 0.23648 0.29191 1.00000
  Cl6 Cl 0.74185 0.94524 0.04657 1.00000
  Cl7 Cl 0.91285 0.12508 0.70034 1.00000
  Cl8 Cl 0.88968 0.31770 0.99326 1.00000
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