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Sn4S2Cl5

Alexandria ALEX

Alex-ID: agm005681635 · Space group: P-1 (#2)

Basic Information

Formula
Sn4S2Cl5
Alex-ID
agm005681635
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.15
ų
Cell a
4.1452
Å
Cell b
10.4941
Å
Cell c
9.2409
Å
α angle
86.88
°
β angle
102.95
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4S2Cl5
Sn
4.00 · 36.4%
S
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-1.1114
eV/atom
Corrected total energy
-42.7609
eV
Raw total energy
-41.4340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_682_spg12

Decomposition

SnS SnS2 SnCl2

Computed at

2023-06-22 16:07:35.775007

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: agm005681635).

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 agm005681635
data_agm005681635
_cell_length_a     4.14516
_cell_length_b     10.49406
_cell_length_c     9.24093
_cell_angle_alpha  86.87731
_cell_angle_beta   102.95338
_cell_angle_gamma  90.14292
_cell_volume       391.14565
_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 0.63829 0.54339 0.27587 1.00000
  Sn2 Sn 0.98063 0.79401 0.95103 1.00000
  Sn3 Sn 0.36171 0.45661 0.72413 1.00000
  Sn4 Sn 0.01937 0.20599 0.04897 1.00000
  S1 S 0.47977 0.62851 0.95393 1.00000
  S2 S 0.52023 0.37149 0.04607 1.00000
  Cl1 Cl 0.12111 0.75999 0.23736 1.00000
  Cl2 Cl 0.87889 0.24001 0.76264 1.00000
  Cl3 Cl 0.19430 0.38450 0.39037 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.80570 0.61550 0.60963 1.00000
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