Hg(OF)2
Alexandria ALEXAlex-ID: agm005241279 · Space group: Pbcn (#60)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1067_spg60
Hg(OF)2
2023-05-08 08:04:28.046522
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241279).
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 agm005241279
data_agm005241279
_cell_length_a 5.31962
_cell_length_b 5.39852
_cell_length_c 8.99337
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 258.27191
_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 0.75000 0.25880 0.50000 1.00000
Hg2 Hg 0.25000 0.24120 0.00000 1.00000
Hg3 Hg 0.25000 0.74120 0.50000 1.00000
Hg4 Hg 0.75000 0.75880 0.00000 1.00000
O1 O 0.41436 0.39204 0.36687 1.00000
O2 O 0.91436 0.10796 0.13313 1.00000
O3 O 0.58564 0.10796 0.86687 1.00000
O4 O 0.08564 0.39204 0.63313 1.00000
O5 O 0.58564 0.60796 0.63313 1.00000
O6 O 0.08564 0.89204 0.86687 1.00000
O7 O 0.41436 0.89204 0.13313 1.00000
O8 O 0.91436 0.60796 0.36687 1.00000
F1 F 0.11398 0.10885 0.36478 1.00000
F2 F 0.61398 0.39115 0.13522 1.00000
F3 F 0.88602 0.39115 0.86478 1.00000
F4 F 0.38602 0.10885 0.63522 1.00000
F5 F 0.88602 0.89115 0.63522 1.00000
F6 F 0.38602 0.60885 0.86478 1.00000
F7 F 0.11398 0.60885 0.13522 1.00000
F8 F 0.61398 0.89115 0.36478 1.00000
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