Hg5(OF2)2
Alexandria ALEXAlex-ID: agm005656739 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_1037_spg1
Hg3(OF)2 HgF
2023-06-24 10:48:21.097522
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656739).
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 agm005656739
data_agm005656739
_cell_length_a 3.75559
_cell_length_b 6.03693
_cell_length_c 9.98464
_cell_angle_alpha 82.35011
_cell_angle_beta 70.43209
_cell_angle_gamma 79.80888
_cell_volume 209.26784
_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 0.09840 0.76731 0.74774 1.00000
Hg2 Hg 0.93969 0.42645 0.09425 1.00000
Hg3 Hg 0.10518 0.91998 0.24754 1.00000
Hg4 Hg 0.77451 0.18847 0.76455 1.00000
Hg5 Hg 0.54662 0.52117 0.45727 1.00000
O1 O 0.34357 0.42379 0.67363 1.00000
O2 O 0.71214 0.67511 0.24563 1.00000
F1 F 0.14992 0.09655 0.01177 1.00000
F2 F 0.92530 0.80978 0.49102 1.00000
F3 F 0.37979 0.21057 0.26686 1.00000
F4 F 0.56791 0.50387 0.92849 1.00000
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