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SnHCl3

Alexandria ALEX

Alex-ID: agm005757560 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SnHCl3
Alex-ID
agm005757560
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
624.49
ų
Cell a
6.9461
Å
Cell b
8.2892
Å
Cell c
11.1807
Å
α angle
104.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHCl3
Sn
4.00 · 20.0%
H
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.1857
eV/atom
Corrected total energy
-67.7306
eV
Raw total energy
-67.7306
eV

Electronic Structure

Indirect band gap
3.3465
eV
Direct band gap
3.3797
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8061_spg14

Decomposition

HCl SnCl2

Computed at

2023-07-07 19:40:17.683570

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: agm005757560).

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 agm005757560
data_agm005757560
_cell_length_a     6.94608
_cell_length_b     8.28916
_cell_length_c     11.18074
_cell_angle_alpha  104.05326
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       624.48838
_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 0.74968 0.10182 0.59065 1.00000
  Sn2 Sn 0.25032 0.89818 0.40935 1.00000
  Sn3 Sn 0.24968 0.89818 0.90935 1.00000
  Sn4 Sn 0.75032 0.10182 0.09065 1.00000
  H1 H 0.23749 0.37971 0.39301 1.00000
  H2 H 0.76251 0.62029 0.60699 1.00000
  H3 H 0.73749 0.62029 0.10699 1.00000
  H4 H 0.26251 0.37971 0.89301 1.00000
  Cl1 Cl 0.90465 0.06050 0.37132 1.00000
  Cl2 Cl 0.09535 0.93950 0.62868 1.00000
  Cl3 Cl 0.40465 0.93950 0.12868 1.00000
  Cl4 Cl 0.59535 0.06050 0.87132 1.00000
  Cl5 Cl 0.40804 0.19137 0.47460 1.00000
  Cl6 Cl 0.59196 0.80863 0.52540 1.00000
  Cl7 Cl 0.90804 0.80863 0.02540 1.00000
  Cl8 Cl 0.09196 0.19137 0.97460 1.00000
  Cl9 Cl 0.85912 0.53048 0.66714 1.00000
  Cl10 Cl 0.14088 0.46952 0.33286 1.00000
  Cl11 Cl 0.35912 0.46952 0.83286 1.00000
  Cl12 Cl 0.64088 0.53048 0.16714 1.00000
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