CSCl(OF)3
Alexandria ALEXAlex-ID: agm003243281 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E3_2_spg14
SClO2F CF4 CO2
2021-12-27 17:25:49.185769
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243281).
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 agm003243281
data_agm003243281
_cell_length_a 23.86576
_cell_length_b 5.33375
_cell_length_c 5.43897
_cell_angle_alpha 65.87553
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 631.87889
_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
C1 C 0.57007 0.70832 0.17607 1.00000
C2 C 0.92993 0.70832 0.67607 1.00000
C3 C 0.07007 0.29168 0.32393 1.00000
C4 C 0.42993 0.29168 0.82393 1.00000
S1 S 0.83850 0.52715 0.51704 1.00000
S2 S 0.66150 0.52715 0.01704 1.00000
S3 S 0.16150 0.47285 0.48296 1.00000
S4 S 0.33850 0.47285 0.98296 1.00000
Cl1 Cl 0.31146 0.11898 0.27523 1.00000
Cl2 Cl 0.81146 0.88101 0.22477 1.00000
Cl3 Cl 0.18854 0.11898 0.77523 1.00000
Cl4 Cl 0.68854 0.88101 0.72477 1.00000
O1 O 0.87659 0.39751 0.40349 1.00000
O2 O 0.37255 0.35508 0.78866 1.00000
O3 O 0.62341 0.39751 0.90349 1.00000
O4 O 0.29153 0.60954 0.82194 1.00000
O5 O 0.87255 0.64492 0.71134 1.00000
O6 O 0.79153 0.39046 0.67806 1.00000
O7 O 0.62745 0.64492 0.21134 1.00000
O8 O 0.37659 0.60249 0.09651 1.00000
O9 O 0.12341 0.60249 0.59651 1.00000
O10 O 0.12745 0.35508 0.28866 1.00000
O11 O 0.70847 0.39046 0.17806 1.00000
O12 O 0.20847 0.60954 0.32194 1.00000
F1 F 0.44136 0.15835 0.66745 1.00000
F2 F 0.05726 0.12974 0.58204 1.00000
F3 F 0.55864 0.84165 0.33255 1.00000
F4 F 0.44274 0.12974 0.08204 1.00000
F5 F 0.03871 0.52134 0.24369 1.00000
F6 F 0.94136 0.84165 0.83255 1.00000
F7 F 0.94274 0.87026 0.41796 1.00000
F8 F 0.96129 0.47866 0.75631 1.00000
F9 F 0.53871 0.47866 0.25631 1.00000
F10 F 0.46129 0.52134 0.74369 1.00000
F11 F 0.05864 0.15835 0.16745 1.00000
F12 F 0.55726 0.87026 0.91796 1.00000
