In5(PbCl6)2
Alexandria ALEXAlex-ID: agm005687428 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_321_spg12
In2PbCl6 In7Cl9 PbCl2
2023-06-23 07:31:14.124510
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687428).
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 agm005687428
data_agm005687428
_cell_length_a 7.01830
_cell_length_b 9.93850
_cell_length_c 10.24480
_cell_angle_alpha 119.01570
_cell_angle_beta 114.03859
_cell_angle_gamma 90.00001
_cell_volume 552.96038
_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 0.50204 0.24371 0.48742 1.00000
In2 In 0.19082 0.34060 0.68119 1.00000
In3 In 0.50000 0.00000 0.00000 1.00000
In4 In 0.80918 0.65940 0.31881 1.00000
In5 In 0.49796 0.75629 0.51258 1.00000
Pb1 Pb 0.00000 0.74021 0.00000 1.00000
Pb2 Pb 1.00000 0.25979 1.00000 1.00000
Cl1 Cl 0.08944 0.91740 0.83480 1.00000
Cl2 Cl 0.86161 0.13937 0.63636 1.00000
Cl3 Cl 0.86161 0.49700 0.63636 1.00000
Cl4 Cl 0.52280 0.08109 0.80457 1.00000
Cl5 Cl 0.52280 0.72348 0.80457 1.00000
Cl6 Cl 0.74106 0.49238 0.98477 1.00000
Cl7 Cl 0.25894 0.50762 0.01523 1.00000
Cl8 Cl 0.47720 0.91891 0.19543 1.00000
Cl9 Cl 0.47720 0.27652 0.19543 1.00000
Cl10 Cl 0.13839 0.86063 0.36364 1.00000
Cl11 Cl 0.13839 0.50300 0.36364 1.00000
Cl12 Cl 0.91056 0.08260 0.16520 1.00000
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