HgOF3
Alexandria ALEXAlex-ID: agm005754425 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8605_spg14
OF HgF2
2023-07-05 10:47:31.977301
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754425).
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 agm005754425
data_agm005754425
_cell_length_a 6.90406
_cell_length_b 7.92782
_cell_length_c 6.39973
_cell_angle_alpha 108.92809
_cell_angle_beta 89.99905
_cell_angle_gamma 89.99815
_cell_volume 331.34267
_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 0.74493 0.46498 0.59533 1.00000
Hg2 Hg 0.25507 0.53502 0.40467 1.00000
Hg3 Hg 0.24494 0.03502 0.90468 1.00000
Hg4 Hg 0.75506 0.96498 0.09532 1.00000
O1 O 0.81792 0.47218 0.10442 1.00000
O2 O 0.18208 0.52782 0.89558 1.00000
O3 O 0.31792 0.02783 0.39559 1.00000
O4 O 0.68208 0.97217 0.60441 1.00000
F1 F 0.67540 0.16072 0.43996 1.00000
F2 F 0.32460 0.83928 0.56004 1.00000
F3 F 0.17541 0.33928 0.06004 1.00000
F4 F 0.82459 0.66072 0.93996 1.00000
F5 F 0.56614 0.47661 0.28930 1.00000
F6 F 0.43386 0.52339 0.71070 1.00000
F7 F 0.06616 0.02340 0.21068 1.00000
F8 F 0.93384 0.97660 0.78932 1.00000
F9 F 0.94286 0.62140 0.39151 1.00000
F10 F 0.05714 0.37860 0.60849 1.00000
F11 F 0.44288 0.87859 0.10849 1.00000
F12 F 0.55712 0.12141 0.89151 1.00000
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