HgH3IO6
Alexandria ALEXAlex-ID: agm005269375 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_182_spg1
Hg(IO3)2 HgO5 HgO H2O
2024-10-19 03:15:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269375).
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
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# CIF generated by HEAS from Alexandria entry agm005269375
data_agm005269375
_cell_length_a 4.93015
_cell_length_b 5.40666
_cell_length_c 5.85778
_cell_angle_alpha 72.27145
_cell_angle_beta 92.70503
_cell_angle_gamma 67.51609
_cell_volume 135.02582
_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 0.02938 0.00695 0.02078 1.00000
H1 H 0.53406 0.04253 0.54224 1.00000
H2 H 0.95795 0.44068 0.31223 1.00000
H3 H 0.10591 0.56102 0.72615 1.00000
I1 I 0.52898 0.51948 0.51407 1.00000
O1 O 0.85524 0.41908 0.76902 1.00000
O2 O 0.52303 0.87496 0.37313 1.00000
O3 O 0.53178 0.14630 0.66569 1.00000
O4 O 0.20319 0.59262 0.27054 1.00000
O5 O 0.80806 0.35462 0.32192 1.00000
O6 O 0.25515 0.64734 0.72257 1.00000
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