SnH4(Cl2O)2
Alexandria ALEXAlex-ID: agm005273899 · Space group: Pbcn (#60)
Basic Information
Formula
SnH4(Cl2O)2
Alex-ID
agm005273899
Elements
4
Sites
44
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
839.32
ų
Cell a
9.0404
Å
Cell b
8.1071
Å
Cell c
11.4518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SnH4(Cl2O)2
Sn
4.00 · 9.1%
H
16.00 · 36.4%
Cl
16.00 · 36.4%
O
8.00 · 18.2%
Energy & Stability
Energy above hull
0.0051
eV/atom
Formation energy
-1.3923
eV/atom
Corrected total energy
-188.8352
eV
Raw total energy
-183.2169
eV
Electronic Structure
Indirect band gap
3.0977
eV
Direct band gap
3.0977
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0011
μB
Additional Information
Prototype ID
AB2C4D4_88_spg60
Decomposition
SnH8(ClO)4 SnCl4
Computed at
2024-10-19 02:11:19
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: agm005273899).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005273899
data_agm005273899
_cell_length_a 9.04037
_cell_length_b 8.10708
_cell_length_c 11.45183
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 839.31583
_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 0.00000 0.95612 0.75000 1.00000
Sn2 Sn 0.50000 0.54388 0.25000 1.00000
Sn3 Sn 0.00000 0.04388 0.25000 1.00000
Sn4 Sn 0.50000 0.45612 0.75000 1.00000
H1 H 0.97656 0.18139 0.55975 1.00000
H2 H 0.52344 0.31861 0.05975 1.00000
H3 H 0.47656 0.31861 0.44025 1.00000
H4 H 0.02344 0.18139 0.94025 1.00000
H5 H 0.02344 0.81861 0.44025 1.00000
H6 H 0.47656 0.68139 0.94025 1.00000
H7 H 0.52344 0.68139 0.55975 1.00000
H8 H 0.97656 0.81861 0.05975 1.00000
H9 H 0.82039 0.18644 0.62841 1.00000
H10 H 0.67961 0.31356 0.12841 1.00000
H11 H 0.32039 0.31356 0.37159 1.00000
H12 H 0.17961 0.18644 0.87159 1.00000
H13 H 0.17961 0.81356 0.37159 1.00000
H14 H 0.32039 0.68644 0.87159 1.00000
H15 H 0.67961 0.68644 0.62841 1.00000
H16 H 0.82039 0.81356 0.12841 1.00000
Cl1 Cl 0.08472 0.75246 0.89576 1.00000
Cl2 Cl 0.41528 0.74754 0.39576 1.00000
Cl3 Cl 0.58472 0.74754 0.10424 1.00000
Cl4 Cl 0.91528 0.75246 0.60424 1.00000
Cl5 Cl 0.91528 0.24754 0.10424 1.00000
Cl6 Cl 0.58472 0.25246 0.60424 1.00000
Cl7 Cl 0.41528 0.25246 0.89576 1.00000
Cl8 Cl 0.08472 0.24754 0.39576 1.00000
Cl9 Cl 0.23377 0.98604 0.65930 1.00000
Cl10 Cl 0.26623 0.51396 0.15930 1.00000
Cl11 Cl 0.73377 0.51396 0.34070 1.00000
Cl12 Cl 0.76623 0.98604 0.84070 1.00000
Cl13 Cl 0.76623 0.01396 0.34070 1.00000
Cl14 Cl 0.73377 0.48604 0.84070 1.00000
Cl15 Cl 0.26623 0.48604 0.65930 1.00000
Cl16 Cl 0.23377 0.01396 0.15930 1.00000
O1 O 0.92751 0.16299 0.63615 1.00000
O2 O 0.57249 0.33701 0.13615 1.00000
O3 O 0.42751 0.33701 0.36385 1.00000
O4 O 0.07249 0.16299 0.86385 1.00000
O5 O 0.07249 0.83701 0.36385 1.00000
O6 O 0.42751 0.66299 0.86385 1.00000
O7 O 0.57249 0.66299 0.63615 1.00000
O8 O 0.92751 0.83701 0.13615 1.00000
