S6ClO2
Alexandria ALEXAlex-ID: agm005669199 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3114_spg15
SCl2O S8O SO2
2023-07-14 17:17:55.260920
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669199).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005669199
data_agm005669199
_cell_length_a 10.06298
_cell_length_b 10.06298
_cell_length_c 7.89633
_cell_angle_alpha 52.89086
_cell_angle_beta 52.89086
_cell_angle_gamma 80.25799
_cell_volume 484.09877
_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
S1 S 0.33543 0.61330 0.41630 1.00000
S2 S 0.38670 0.66457 0.08370 1.00000
S3 S 0.66457 0.38670 0.58370 1.00000
S4 S 0.61330 0.33543 0.91630 1.00000
S5 S 0.30472 0.99837 0.04086 1.00000
S6 S 0.00163 0.69528 0.45914 1.00000
S7 S 0.69528 0.00163 0.95914 1.00000
S8 S 0.99837 0.30472 0.54086 1.00000
S9 S 0.15320 0.66319 0.14482 1.00000
S10 S 0.33681 0.84680 0.35518 1.00000
S11 S 0.84680 0.33681 0.85518 1.00000
S12 S 0.66319 0.15320 0.64482 1.00000
Cl1 Cl 0.62172 0.37828 0.25000 1.00000
Cl2 Cl 0.37828 0.62172 0.75000 1.00000
O1 O 0.74787 0.85424 0.96271 1.00000
O2 O 0.14576 0.25213 0.53729 1.00000
O3 O 0.25213 0.14576 0.03729 1.00000
O4 O 0.85424 0.74787 0.46271 1.00000
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