K2Hg(ICl)2
Alexandria ALEXAlex-ID: agm004543545 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_142_spg12
HgI2 KCl
2022-06-22 02:02:39.715140
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004543545).
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 agm004543545
data_agm004543545
_cell_length_a 4.57189
_cell_length_b 8.36548
_cell_length_c 8.22185
_cell_angle_alpha 60.35176
_cell_angle_beta 73.89525
_cell_angle_gamma 90.02757
_cell_volume 258.96474
_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
K1 K 0.16358 0.70819 0.67375 1.00000
K2 K 0.83642 0.29181 0.32625 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
I1 I 0.53845 0.29154 0.92946 1.00000
I2 I 0.46155 0.70846 0.07054 1.00000
Cl1 Cl 0.18549 0.10911 0.62852 1.00000
Cl2 Cl 0.81451 0.89089 0.37148 1.00000
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