InHgPbCl6
Alexandria ALEXAlex-ID: agm005100331 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
HgCl InCl3 PbCl2
2022-08-12 21:18:07.270149
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100331).
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 agm005100331
data_agm005100331
_cell_length_a 7.11226
_cell_length_b 7.11226
_cell_length_c 6.38612
_cell_angle_alpha 90.04799
_cell_angle_beta 89.97950
_cell_angle_gamma 60.03147
_cell_volume 279.84666
_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
In1 In 0.33337 0.33336 0.50001 1.00000
Hg1 Hg 0.99999 0.00003 0.99992 1.00000
Pb1 Pb 0.66657 0.66672 0.49991 1.00000
Cl1 Cl 0.03749 0.33430 0.26760 1.00000
Cl2 Cl 0.33461 0.03752 0.73259 1.00000
Cl3 Cl 0.62772 0.33511 0.73256 1.00000
Cl4 Cl 0.03718 0.62808 0.73269 1.00000
Cl5 Cl 0.33490 0.62768 0.26741 1.00000
Cl6 Cl 0.62794 0.03725 0.26723 1.00000
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