HgClF
Alexandria ALEXAlex-ID: agm080238877 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_118_spg70
HgCl2 HgF2
2025-02-04 14:53:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080238877).
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
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# CIF generated by HEAS from Alexandria entry agm080238877
data_agm080238877
_cell_length_a 8.00256
_cell_length_b 8.00256
_cell_length_c 8.00256
_cell_angle_alpha 123.19668
_cell_angle_beta 123.19668
_cell_angle_gamma 84.54698
_cell_volume 343.17824
_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 0.08366 0.87467 0.72385 1.00000
Hg2 Hg 0.15082 0.35981 0.27615 1.00000
Hg3 Hg 0.12533 0.84918 0.20899 1.00000
Hg4 Hg 0.64019 0.91634 0.79101 1.00000
Cl1 Cl 0.87484 0.66979 0.28801 1.00000
Cl2 Cl 0.38177 0.58682 0.71199 1.00000
Cl3 Cl 0.33021 0.61823 0.20505 1.00000
Cl4 Cl 0.41318 0.12516 0.79495 1.00000
F1 F 0.96353 0.07624 0.23929 1.00000
F2 F 0.83695 0.72424 0.76071 1.00000
F3 F 0.92376 0.16305 0.88729 1.00000
F4 F 0.27576 0.03647 0.11271 1.00000
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