VH12C2S2(O2F)6
Alexandria ALEXAlex-ID: agm005234727 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6E12F12_2_spg12
S8O H3OF H3SO4F H4SO5 VF3 CO2
2023-05-30 05:45:01.619219
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234727).
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 agm005234727
data_agm005234727
_cell_length_a 10.09995
_cell_length_b 10.09995
_cell_length_c 6.58189
_cell_angle_alpha 78.23961
_cell_angle_beta 78.23961
_cell_angle_gamma 41.04293
_cell_volume 430.29905
_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
V1 V 0.00000 0.00000 0.00000 1.00000
H1 H 0.18343 0.95839 0.31835 1.00000
H2 H 0.95839 0.18343 0.31835 1.00000
H3 H 0.81657 0.04161 0.68165 1.00000
H4 H 0.04161 0.81657 0.68165 1.00000
H5 H 0.17814 0.65631 0.29578 1.00000
H6 H 0.65631 0.17814 0.29578 1.00000
H7 H 0.82186 0.34369 0.70422 1.00000
H8 H 0.34369 0.82186 0.70422 1.00000
H9 H 0.22335 0.59301 0.06794 1.00000
H10 H 0.59301 0.22335 0.06794 1.00000
H11 H 0.77665 0.40699 0.93206 1.00000
H12 H 0.40699 0.77665 0.93206 1.00000
C1 C 0.72538 0.72538 0.29665 1.00000
C2 C 0.27462 0.27462 0.70335 1.00000
S1 S 0.62529 0.62529 0.31409 1.00000
S2 S 0.37471 0.37471 0.68591 1.00000
O1 O 0.61794 0.61794 0.09724 1.00000
O2 O 0.38206 0.38206 0.90276 1.00000
O3 O 0.77390 0.42616 0.42776 1.00000
O4 O 0.42616 0.77390 0.42776 1.00000
O5 O 0.22610 0.57384 0.57224 1.00000
O6 O 0.57384 0.22610 0.57224 1.00000
O7 O 0.05124 0.05124 0.26260 1.00000
O8 O 0.94876 0.94876 0.73740 1.00000
O9 O 0.14580 0.70779 0.15016 1.00000
O10 O 0.70779 0.14580 0.15016 1.00000
O11 O 0.85420 0.29221 0.84984 1.00000
O12 O 0.29221 0.85420 0.84984 1.00000
F1 F 0.73884 0.73884 0.49061 1.00000
F2 F 0.26116 0.26116 0.50939 1.00000
F3 F 0.91075 0.59998 0.19438 1.00000
F4 F 0.59998 0.91075 0.19438 1.00000
F5 F 0.08925 0.40002 0.80562 1.00000
F6 F 0.40002 0.08925 0.80562 1.00000
