KSO3F
Alexandria ALEXAlex-ID: agm005237397 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_93_spg62
KSO3F
2023-05-09 23:22:45.025897
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237397).
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 agm005237397
data_agm005237397
_cell_length_a 6.00508
_cell_length_b 7.48436
_cell_length_c 8.70207
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 391.10704
_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
K1 K 0.25000 0.34209 0.68090 1.00000
K2 K 0.25000 0.15791 0.18090 1.00000
K3 K 0.75000 0.65791 0.31910 1.00000
K4 K 0.75000 0.84209 0.81910 1.00000
S1 S 0.25000 0.79943 0.55195 1.00000
S2 S 0.25000 0.70057 0.05195 1.00000
S3 S 0.75000 0.20057 0.44805 1.00000
S4 S 0.75000 0.29943 0.94805 1.00000
O1 O 0.04578 0.69905 0.57832 1.00000
O2 O 0.45422 0.80095 0.07832 1.00000
O3 O 0.54578 0.30095 0.42168 1.00000
O4 O 0.95422 0.19905 0.92168 1.00000
O5 O 0.95422 0.30095 0.42168 1.00000
O6 O 0.54578 0.19905 0.92168 1.00000
O7 O 0.45422 0.69905 0.57832 1.00000
O8 O 0.04578 0.80095 0.07832 1.00000
O9 O 0.25000 0.91619 0.41985 1.00000
O10 O 0.25000 0.58381 0.91985 1.00000
O11 O 0.75000 0.08381 0.58015 1.00000
O12 O 0.75000 0.41619 0.08015 1.00000
F1 F 0.25000 0.94144 0.69854 1.00000
F2 F 0.25000 0.55856 0.19854 1.00000
F3 F 0.75000 0.05856 0.30146 1.00000
F4 F 0.75000 0.44144 0.80146 1.00000
