HgCl2F3
Alexandria ALEXAlex-ID: agm005695880 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2393_spg15
HgF2 Cl5F ClF3
2023-08-17 19:56:58.728563
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695880).
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 agm005695880
data_agm005695880
_cell_length_a 7.21354
_cell_length_b 7.21353
_cell_length_c 6.09716
_cell_angle_alpha 96.66133
_cell_angle_beta 96.66134
_cell_angle_gamma 108.74945
_cell_volume 294.41210
_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
Hg1 Hg 0.07731 0.92269 0.25000 1.00000
Hg2 Hg 0.92269 0.07731 0.75000 1.00000
Cl1 Cl 0.69827 0.37986 0.10352 1.00000
Cl2 Cl 0.62014 0.30173 0.39648 1.00000
Cl3 Cl 0.30173 0.62014 0.89648 1.00000
Cl4 Cl 0.37986 0.69827 0.60352 1.00000
F1 F 0.06329 0.21996 0.51441 1.00000
F2 F 0.78004 0.93671 0.98559 1.00000
F3 F 0.93671 0.78004 0.48559 1.00000
F4 F 0.21996 0.06329 0.01441 1.00000
F5 F 0.31327 0.68673 0.25000 1.00000
F6 F 0.68673 0.31327 0.75000 1.00000
Get direct link