HICl6
Alexandria ALEXAlex-ID: agm005807571 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_651_spg1
HCl5 ICl3 HCl
2023-07-10 18:49:32.793952
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807571).
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 agm005807571
data_agm005807571
_cell_length_a 7.24290
_cell_length_b 8.20605
_cell_length_c 7.17184
_cell_angle_alpha 115.29506
_cell_angle_beta 111.12286
_cell_angle_gamma 111.18384
_cell_volume 284.57627
_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
H1 H 0.95643 0.04803 0.79969 1.00000
I1 I 0.49632 0.47882 0.53195 1.00000
Cl1 Cl 0.85594 0.58846 0.90046 1.00000
Cl2 Cl 0.84925 0.86111 0.56495 1.00000
Cl3 Cl 0.22298 0.19034 0.50716 1.00000
Cl4 Cl 0.12138 0.36303 0.14142 1.00000
Cl5 Cl 0.52990 0.21879 0.23316 1.00000
Cl6 Cl 0.46780 0.75142 0.82121 1.00000
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