Pb3S3Cl
Alexandria ALEXAlex-ID: agm003548870 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_289_spg148
PbS13 PbS PbCl2
2022-04-04 10:11:25.011575
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003548870).
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 agm003548870
data_agm003548870
_cell_length_a 8.94885
_cell_length_b 8.94885
_cell_length_c 7.70785
_cell_angle_alpha 54.51408
_cell_angle_beta 54.51408
_cell_angle_gamma 60.00000
_cell_volume 396.69012
_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
Pb1 Pb 0.24946 0.57549 0.23286 1.00000
Pb2 Pb 0.94220 0.24946 0.23286 1.00000
Pb3 Pb 0.57549 0.94220 0.23286 1.00000
Pb4 Pb 0.42451 0.05780 0.76714 1.00000
Pb5 Pb 0.05780 0.75054 0.76714 1.00000
Pb6 Pb 0.75054 0.42451 0.76714 1.00000
S1 S 0.36977 0.79910 0.72488 1.00000
S2 S 0.79910 0.10625 0.72488 1.00000
S3 S 0.10625 0.36977 0.72488 1.00000
S4 S 0.89375 0.63023 0.27512 1.00000
S5 S 0.20090 0.89375 0.27512 1.00000
S6 S 0.63023 0.20090 0.27512 1.00000
Cl1 Cl 0.32334 0.32334 0.02997 1.00000
Cl2 Cl 0.67666 0.67666 0.97003 1.00000
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