H2ClF6
Alexandria ALEXAlex-ID: agm005685330 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2438_spg15
ClF5 ClF3 HF
2023-07-07 09:32:03.514440
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685330).
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 agm005685330
data_agm005685330
_cell_length_a 4.10491
_cell_length_b 8.13829
_cell_length_c 8.13829
_cell_angle_alpha 104.03518
_cell_angle_beta 89.51805
_cell_angle_gamma 89.51807
_cell_volume 263.73450
_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 0.74559 0.66150 0.67747 1.00000
H2 H 0.75441 0.32253 0.33850 1.00000
H3 H 0.25441 0.33850 0.32253 1.00000
H4 H 0.24559 0.67747 0.66150 1.00000
Cl1 Cl 0.25000 0.19671 0.80329 1.00000
Cl2 Cl 0.75000 0.80329 0.19671 1.00000
F1 F 0.03382 0.71712 0.62092 1.00000
F2 F 0.46618 0.37908 0.28288 1.00000
F3 F 0.96618 0.28288 0.37908 1.00000
F4 F 0.53382 0.62092 0.71712 1.00000
F5 F 0.54017 0.79828 0.38373 1.00000
F6 F 0.95983 0.61627 0.20172 1.00000
F7 F 0.45983 0.20172 0.61627 1.00000
F8 F 0.04017 0.38373 0.79828 1.00000
F9 F 0.96100 0.80979 0.01062 1.00000
F10 F 0.53900 0.98938 0.19021 1.00000
F11 F 0.03900 0.19021 0.98938 1.00000
F12 F 0.46100 0.01062 0.80979 1.00000
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