H2Cl3F8
Alexandria ALEXAlex-ID: agm005647622 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_404_spg15
Cl5F ClF3 HF
2023-06-16 04:33:21.760616
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647622).
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 agm005647622
data_agm005647622
_cell_length_a 8.72320
_cell_length_b 6.46628
_cell_length_c 20.65903
_cell_angle_alpha 128.55415
_cell_angle_beta 90.00000
_cell_angle_gamma 132.41651
_cell_volume 461.11953
_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
H1 H 0.11027 0.71106 0.86469 1.00000
H2 H 0.39921 0.28894 0.63531 1.00000
H3 H 0.88973 0.28894 0.13531 1.00000
H4 H 0.60079 0.71106 0.36469 1.00000
Cl1 Cl 0.95249 1.00000 0.25000 1.00000
Cl2 Cl 0.04751 0.00000 0.75000 1.00000
Cl3 Cl 0.25178 0.66759 0.63174 1.00000
Cl4 Cl 0.58419 0.33241 0.86826 1.00000
Cl5 Cl 0.74822 0.33241 0.36826 1.00000
Cl6 Cl 0.41581 0.66759 0.13174 1.00000
F1 F 0.29197 0.76755 0.12007 1.00000
F2 F 0.52442 0.23245 0.37993 1.00000
F3 F 0.70803 0.23245 0.87993 1.00000
F4 F 0.47558 0.76755 0.62007 1.00000
F5 F 0.53794 0.48360 0.13516 1.00000
F6 F 0.05433 0.51640 0.36484 1.00000
F7 F 0.46206 0.51640 0.86484 1.00000
F8 F 0.94567 0.48360 0.63516 1.00000
F9 F 0.90343 0.13678 0.12420 1.00000
F10 F 0.76665 0.86322 0.37580 1.00000
F11 F 0.14460 0.47591 0.86024 1.00000
F12 F 0.66869 0.52409 0.63976 1.00000
F13 F 0.85540 0.52409 0.13976 1.00000
F14 F 0.33131 0.47591 0.36024 1.00000
F15 F 0.23335 0.13678 0.62420 1.00000
F16 F 0.09657 0.86322 0.87580 1.00000
