Cs2Hg3I8O
Alexandria ALEXAlex-ID: agm005237158 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_217_spg8
Cs2Hg3I8 CsIO3 HgI2
2023-05-07 00:55:11.694134
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237158).
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 agm005237158
data_agm005237158
_cell_length_a 11.74057
_cell_length_b 11.74057
_cell_length_c 8.79961
_cell_angle_alpha 82.35115
_cell_angle_beta 82.35115
_cell_angle_gamma 141.48429
_cell_volume 691.09940
_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
Cs1 Cs 0.63945 0.88402 0.58816 1.00000
Cs2 Cs 0.88402 0.63945 0.58816 1.00000
Hg1 Hg 0.91180 0.30295 0.93078 1.00000
Hg2 Hg 0.30295 0.91180 0.93078 1.00000
Hg3 Hg 0.99171 0.99171 0.02444 1.00000
I1 I 0.63062 0.63062 0.29994 1.00000
I2 I 0.06455 0.06455 0.69258 1.00000
I3 I 0.50343 0.89051 0.06489 1.00000
I4 I 0.89051 0.50343 0.06489 1.00000
I5 I 0.08585 0.46988 0.58835 1.00000
I6 I 0.46988 0.08585 0.58835 1.00000
I7 I 0.08877 0.28867 0.11559 1.00000
I8 I 0.28867 0.08877 0.11559 1.00000
O1 O 0.70275 0.70275 0.48360 1.00000
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