Hg2HF4
Alexandria ALEXAlex-ID: agm003446563 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1370_spg11
HgF2 HF HgF
2022-02-17 17:37:53.634254
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003446563).
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 agm003446563
data_agm003446563
_cell_length_a 5.38533
_cell_length_b 4.75746
_cell_length_c 8.35259
_cell_angle_alpha 90.00000
_cell_angle_beta 111.71272
_cell_angle_gamma 90.00000
_cell_volume 198.81446
_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 0.66011 0.75000 0.99296 1.00000
Hg2 Hg 0.33989 0.25000 0.00704 1.00000
Hg3 Hg 0.12543 0.25000 0.38369 1.00000
Hg4 Hg 0.87457 0.75000 0.61631 1.00000
H1 H 0.43306 0.75000 0.30349 1.00000
H2 H 0.56694 0.25000 0.69651 1.00000
F1 F 0.44837 0.51168 0.30895 1.00000
F2 F 0.06277 0.75000 0.91056 1.00000
F3 F 0.93723 0.25000 0.08944 1.00000
F4 F 0.44837 0.98832 0.30895 1.00000
F5 F 0.01685 0.25000 0.61417 1.00000
F6 F 0.55163 0.01168 0.69105 1.00000
F7 F 0.55163 0.48832 0.69105 1.00000
F8 F 0.98315 0.75000 0.38583 1.00000
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