AsH5COF6
Alexandria ALEXAlex-ID: agm005229938 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5E6_13_spg11
H4OF2 H6OF4 AsF3 C
2023-05-11 08:17:34.758000
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229938).
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 agm005229938
data_agm005229938
_cell_length_a 7.02742
_cell_length_b 5.08107
_cell_length_c 9.04348
_cell_angle_alpha 79.87668
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 317.88664
_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
As1 As 0.75000 0.04776 0.71046 1.00000
As2 As 0.25000 0.95224 0.28954 1.00000
H1 H 0.37858 0.42669 0.90115 1.00000
H2 H 0.37094 0.33968 0.65443 1.00000
H3 H 0.12906 0.33968 0.65443 1.00000
H4 H 0.87094 0.66032 0.34557 1.00000
H5 H 0.75000 0.88124 0.09989 1.00000
H6 H 0.62906 0.66032 0.34557 1.00000
H7 H 0.12142 0.42669 0.90115 1.00000
H8 H 0.87858 0.57331 0.09885 1.00000
H9 H 0.25000 0.11876 0.90011 1.00000
H10 H 0.62142 0.57331 0.09885 1.00000
C1 C 0.75000 0.66355 0.13565 1.00000
C2 C 0.25000 0.33645 0.86435 1.00000
O1 O 0.25000 0.40181 0.69915 1.00000
O2 O 0.75000 0.59819 0.30085 1.00000
F1 F 0.75000 0.87052 0.56119 1.00000
F2 F 0.56724 0.84554 0.80282 1.00000
F3 F 0.75000 0.24286 0.85365 1.00000
F4 F 0.06724 0.15446 0.19718 1.00000
F5 F 0.42635 0.72793 0.38981 1.00000
F6 F 0.25000 0.12948 0.43881 1.00000
F7 F 0.57365 0.27207 0.61019 1.00000
F8 F 0.25000 0.75714 0.14635 1.00000
F9 F 0.43276 0.15446 0.19718 1.00000
F10 F 0.92635 0.27207 0.61019 1.00000
F11 F 0.93276 0.84554 0.80282 1.00000
F12 F 0.07365 0.72793 0.38981 1.00000
