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SnH7C2SeClO3

Alexandria ALEX

Alex-ID: agm005238947 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SnH7C2SeClO3
Alex-ID
agm005238947
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
405.71
ų
Cell a
7.1233
Å
Cell b
7.8113
Å
Cell c
7.9758
Å
α angle
110.35
°
β angle
84.59
°
γ angle
102.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH7C2SeClO3
Sn
2.00 · 6.7%
H
14.00 · 46.7%
C
4.00 · 13.3%
Se
2.00 · 6.7%
Cl
2.00 · 6.7%
O
6.00 · 20.0%

Energy & Stability

Energy above hull
0.2898
eV/atom
Formation energy
-0.7462
eV/atom
Corrected total energy
-151.8803
eV
Raw total energy
-147.6666
eV

Electronic Structure

Indirect band gap
4.4679
eV
Direct band gap
4.4902
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3F7_0_spg2

Decomposition

SnSe2 SnCl2 H2O H4C C

Computed at

2023-05-14 03:28:57.611947

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: agm005238947).

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 agm005238947
data_agm005238947
_cell_length_a     7.12329
_cell_length_b     7.81131
_cell_length_c     7.97582
_cell_angle_alpha  110.34505
_cell_angle_beta   84.58809
_cell_angle_gamma  102.78867
_cell_volume       405.71155
_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 0.21853 0.91766 0.82897 1.00000
  Sn2 Sn 0.78147 0.08234 0.17103 1.00000
  H1 H 0.71746 0.50010 0.62473 1.00000
  H2 H 0.28254 0.49990 0.37527 1.00000
  H3 H 0.22608 0.72154 0.04424 1.00000
  H4 H 0.77392 0.27846 0.95576 1.00000
  H5 H 0.03175 0.60691 0.88852 1.00000
  H6 H 0.96825 0.39309 0.11148 1.00000
  H7 H 0.27741 0.58834 0.81674 1.00000
  H8 H 0.72259 0.41166 0.18326 1.00000
  H9 H 0.41658 0.19051 0.71659 1.00000
  H10 H 0.58342 0.80949 0.28341 1.00000
  H11 H 0.17550 0.22986 0.78511 1.00000
  H12 H 0.82450 0.77014 0.21489 1.00000
  H13 H 0.35630 0.28844 0.95036 1.00000
  H14 H 0.64370 0.71156 0.04964 1.00000
  C1 C 0.18344 0.67673 0.90481 1.00000
  C2 C 0.81656 0.32327 0.09519 1.00000
  C3 C 0.30306 0.19319 0.81948 1.00000
  C4 C 0.69694 0.80681 0.18052 1.00000
  Se1 Se 0.72930 0.81998 0.68306 1.00000
  Se2 Se 0.27070 0.18002 0.31694 1.00000
  Cl1 Cl 0.16690 0.75367 0.49558 1.00000
  Cl2 Cl 0.83310 0.24633 0.50442 1.00000
  O1 O 0.90058 0.92088 0.84899 1.00000
  O2 O 0.09942 0.07912 0.15101 1.00000
  O3 O 0.64182 0.59163 0.70427 1.00000
  O4 O 0.35818 0.40837 0.29573 1.00000
  O5 O 0.54891 0.92079 0.79499 1.00000
  O6 O 0.45109 0.07921 0.20501 1.00000
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