Hg2I3
Alexandria ALEXAlex-ID: agm003287828 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_820_spg12
HgI HgI2
2022-01-15 14:35:35.731463
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003287828).
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 agm003287828
data_agm003287828
_cell_length_a 4.44464
_cell_length_b 8.74701
_cell_length_c 11.81412
_cell_angle_alpha 97.60699
_cell_angle_beta 90.00000
_cell_angle_gamma 104.71828
_cell_volume 440.04988
_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 0.09063 0.18126 0.29744 1.00000
Hg2 Hg 0.90937 0.81874 0.70256 1.00000
Hg3 Hg 0.42946 0.85892 0.04202 1.00000
Hg4 Hg 0.57054 0.14108 0.95798 1.00000
I1 I 0.92007 0.84013 0.23042 1.00000
I2 I 0.07993 0.15987 0.76958 1.00000
I3 I 0.81988 0.63976 0.88959 1.00000
I4 I 0.18012 0.36024 0.11041 1.00000
I5 I 0.36725 0.73449 0.55362 1.00000
I6 I 0.63275 0.26551 0.44638 1.00000
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