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SnHClO

Alexandria ALEX

Alex-ID: agm007601367 · Space group: Pnma (#62)

Basic Information

Formula
SnHClO
Alex-ID
agm007601367
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
310.00
ų
Cell a
3.8616
Å
Cell b
7.6554
Å
Cell c
10.4862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHClO
Sn
4.00 · 25.0%
H
4.00 · 25.0%
Cl
4.00 · 25.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.4350
eV/atom
Corrected total energy
-76.7786
eV
Raw total energy
-73.9694
eV

Electronic Structure

Indirect band gap
2.8354
eV
Direct band gap
2.9021
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1435_spg62

Decomposition

Sn3(ClO)2 SnCl2 H2O

Computed at

2024-04-07 11:15:54

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: agm007601367).

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 agm007601367
data_agm007601367
_cell_length_a     3.86162
_cell_length_b     7.65541
_cell_length_c     10.48623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.99708
_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 0.75000 0.17760 0.91266 1.00000
  Sn2 Sn 0.25000 0.32240 0.41266 1.00000
  Sn3 Sn 0.25000 0.82240 0.08734 1.00000
  Sn4 Sn 0.75000 0.67760 0.58734 1.00000
  H1 H 0.75000 0.31651 0.62413 1.00000
  H2 H 0.25000 0.18349 0.12413 1.00000
  H3 H 0.25000 0.68349 0.37587 1.00000
  H4 H 0.75000 0.81651 0.87587 1.00000
  Cl1 Cl 0.25000 0.08211 0.72480 1.00000
  Cl2 Cl 0.75000 0.41789 0.22480 1.00000
  Cl3 Cl 0.75000 0.91789 0.27520 1.00000
  Cl4 Cl 0.25000 0.58211 0.77520 1.00000
  O1 O 0.75000 0.39206 0.54870 1.00000
  O2 O 0.25000 0.10794 0.04870 1.00000
  O3 O 0.25000 0.60794 0.45130 1.00000
  O4 O 0.75000 0.89206 0.95130 1.00000
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