Hg4O3F2
Alexandria ALEXAlex-ID: agm005646102 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1210_spg15
Hg3(OF)2 HgO
2023-06-27 20:23:40.500014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646102).
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 agm005646102
data_agm005646102
_cell_length_a 6.19502
_cell_length_b 7.59063
_cell_length_c 7.59063
_cell_angle_alpha 103.09517
_cell_angle_beta 84.50918
_cell_angle_gamma 84.50916
_cell_volume 343.51996
_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 0.94495 0.51339 0.74195 1.00000
Hg2 Hg 0.44495 0.74195 0.51339 1.00000
Hg3 Hg 0.97804 0.95621 0.22836 1.00000
Hg4 Hg 0.47804 0.22836 0.95621 1.00000
Hg5 Hg 0.52196 0.77164 0.04379 1.00000
Hg6 Hg 0.02196 0.04379 0.77164 1.00000
Hg7 Hg 0.55505 0.25805 0.48661 1.00000
Hg8 Hg 0.05505 0.48661 0.25805 1.00000
O1 O 0.16679 0.24169 0.08416 1.00000
O2 O 0.66679 0.08416 0.24169 1.00000
O3 O 0.25000 0.77751 0.22249 1.00000
O4 O 0.75000 0.22249 0.77751 1.00000
O5 O 0.33321 0.91584 0.75831 1.00000
O6 O 0.83321 0.75831 0.91584 1.00000
F1 F 0.41543 0.47470 0.70494 1.00000
F2 F 0.91543 0.70494 0.47470 1.00000
F3 F 0.08457 0.29506 0.52530 1.00000
F4 F 0.58457 0.52530 0.29506 1.00000
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