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SnH5Cl3

Alexandria ALEX

Alex-ID: agm072204243 · Space group: P1 (#1)

Basic Information

Formula
SnH5Cl3
Alex-ID
agm072204243
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.89
ų
Cell a
4.9162
Å
Cell b
5.8316
Å
Cell c
7.4486
Å
α angle
95.10
°
β angle
88.88
°
γ angle
109.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH5Cl3
Sn
1.00 · 11.1%
H
5.00 · 55.6%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.6474
eV/atom
Corrected total energy
-29.7901
eV
Raw total energy
-29.7901
eV

Electronic Structure

Indirect band gap
4.0790
eV
Direct band gap
4.1166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_941_spg44

Decomposition

H3Cl Sn(HCl)2

Computed at

2024-09-24 11:17:03.224515

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: agm072204243).

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 agm072204243
data_agm072204243
_cell_length_a     4.91619
_cell_length_b     5.83161
_cell_length_c     7.44864
_cell_angle_alpha  95.10450
_cell_angle_beta   88.87550
_cell_angle_gamma  109.97513
_cell_volume       199.89115
_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 0.46187 0.31287 0.00581 1.00000
  H1 H 0.60076 0.08148 0.00100 1.00000
  H2 H 0.78683 0.63681 0.54755 1.00000
  H3 H 0.58599 0.95583 0.44899 1.00000
  H4 H 0.48203 0.02329 0.47085 1.00000
  H5 H 0.92929 0.66979 0.49976 1.00000
  Cl1 Cl 0.80433 0.70879 0.01597 1.00000
  Cl2 Cl 0.17513 0.28596 0.75325 1.00000
  Cl3 Cl 0.17377 0.32519 0.25683 1.00000
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