S6Cl2F
Alexandria ALEXAlex-ID: agm005692999 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2360_spg15
S5ClF SCl
2023-07-14 15:44:07.580053
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692999).
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 agm005692999
data_agm005692999
_cell_length_a 10.37995
_cell_length_b 10.37995
_cell_length_c 6.80114
_cell_angle_alpha 59.69389
_cell_angle_beta 59.69389
_cell_angle_gamma 79.54130
_cell_volume 543.54811
_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 0.29863 0.67748 0.41806 1.00000
S2 S 0.32252 0.70137 0.08194 1.00000
S3 S 0.70137 0.32252 0.58194 1.00000
S4 S 0.67748 0.29863 0.91806 1.00000
S5 S 0.32950 0.99559 0.95539 1.00000
S6 S 0.00441 0.67050 0.54461 1.00000
S7 S 0.67050 0.00441 0.04461 1.00000
S8 S 0.99559 0.32950 0.45539 1.00000
S9 S 0.09904 0.71083 0.15897 1.00000
S10 S 0.28917 0.90096 0.34103 1.00000
S11 S 0.90096 0.28917 0.84103 1.00000
S12 S 0.71083 0.09904 0.65897 1.00000
Cl1 Cl 0.68954 0.79268 0.07517 1.00000
Cl2 Cl 0.20732 0.31046 0.42483 1.00000
Cl3 Cl 0.31046 0.20732 0.92483 1.00000
Cl4 Cl 0.79268 0.68954 0.57517 1.00000
F1 F 0.74291 0.25709 0.25000 1.00000
F2 F 0.25709 0.74291 0.75000 1.00000
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