Hg2ICl3
Alexandria ALEXAlex-ID: agm005688802 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2288_spg2
HgI2 HgCl2
2023-08-17 07:46:41.511168
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688802).
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 agm005688802
data_agm005688802
_cell_length_a 4.32559
_cell_length_b 9.73087
_cell_length_c 12.56358
_cell_angle_alpha 76.60502
_cell_angle_beta 64.54454
_cell_angle_gamma 78.39636
_cell_volume 461.37990
_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 0.86461 0.38644 0.87466 1.00000
Hg2 Hg 0.13539 0.61356 0.12534 1.00000
Hg3 Hg 0.64195 0.11520 0.63316 1.00000
Hg4 Hg 0.35805 0.88480 0.36684 1.00000
I1 I 0.43259 0.46481 0.69273 1.00000
I2 I 0.56741 0.53519 0.30727 1.00000
Cl1 Cl 0.12266 0.05576 0.79094 1.00000
Cl2 Cl 0.87734 0.94424 0.20906 1.00000
Cl3 Cl 0.63563 0.68901 0.96021 1.00000
Cl4 Cl 0.36437 0.31099 0.03979 1.00000
Cl5 Cl 0.84140 0.82327 0.52763 1.00000
Cl6 Cl 0.15860 0.17673 0.47237 1.00000
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