Zn(PbS3)2
Alexandria ALEXAlex-ID: agm097587481 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3921_spg2
PbS13 PbS ZnS
2025-04-07 07:16:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097587481).
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 agm097587481
data_agm097587481
_cell_length_a 4.10526
_cell_length_b 6.54708
_cell_length_c 8.53032
_cell_angle_alpha 85.41186
_cell_angle_beta 92.33912
_cell_angle_gamma 90.49271
_cell_volume 228.34462
_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
Zn1 Zn 0.54872 0.54001 0.28983 1.00000
Pb1 Pb 0.99076 0.03706 0.04571 1.00000
Pb2 Pb 0.96955 0.06607 0.49334 1.00000
S1 S 0.57111 0.67792 0.87266 1.00000
S2 S 0.52438 0.40056 0.56000 1.00000
S3 S 0.03793 0.38110 0.22299 1.00000
S4 S 0.84669 0.52614 0.72575 1.00000
S5 S 0.51497 0.89515 0.26807 1.00000
S6 S 0.49589 0.97599 0.77165 1.00000
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