KPbCl5
Alexandria ALEXAlex-ID: agm005755769 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_793_spg9
K4Pb2Cl9 KCl7 PbCl2
2023-07-13 23:47:29.153212
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755769).
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 agm005755769
data_agm005755769
_cell_length_a 7.22914
_cell_length_b 7.22914
_cell_length_c 11.23858
_cell_angle_alpha 107.24315
_cell_angle_beta 107.24314
_cell_angle_gamma 111.44385
_cell_volume 464.83173
_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 0.86956 0.63044 0.25000 1.00000
K2 K 0.13044 0.36956 0.75000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.65635 0.78898 0.02446 1.00000
Cl2 Cl 0.68564 0.31854 0.39218 1.00000
Cl3 Cl 0.28898 0.15635 0.52446 1.00000
Cl4 Cl 0.15036 0.34964 0.25000 1.00000
Cl5 Cl 0.18146 0.81436 0.10782 1.00000
Cl6 Cl 0.81854 0.18564 0.89218 1.00000
Cl7 Cl 0.84964 0.65036 0.75000 1.00000
Cl8 Cl 0.71102 0.84365 0.47554 1.00000
Cl9 Cl 0.31436 0.68146 0.60782 1.00000
Cl10 Cl 0.34365 0.21102 0.97554 1.00000
Get direct link