PbS7
Alexandria ALEXAlex-ID: agm038291365 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7_261_spg1
PbS13 PbS
2025-01-08 02:10:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm038291365).
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 agm038291365
data_agm038291365
_cell_length_a 4.38202
_cell_length_b 4.59869
_cell_length_c 23.60263
_cell_angle_alpha 87.37126
_cell_angle_beta 79.58221
_cell_angle_gamma 78.23741
_cell_volume 457.94628
_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 0.89100 0.86778 0.49999 1.00000
Pb2 Pb 0.11060 0.13148 0.99941 1.00000
S1 S 0.47444 0.12986 0.86555 1.00000
S2 S 0.61797 0.81019 0.12346 1.00000
S3 S 0.78421 0.88198 0.36625 1.00000
S4 S 0.14305 0.17913 0.62375 1.00000
S5 S 0.49834 0.48808 0.50031 1.00000
S6 S 0.50274 0.51053 0.99972 1.00000
S7 S 0.22901 0.93020 0.81649 1.00000
S8 S 0.86296 0.93445 0.18310 1.00000
S9 S 0.12348 0.08798 0.31742 1.00000
S10 S 0.78313 0.04927 0.68348 1.00000
S11 S 0.53762 0.85477 0.63341 1.00000
S12 S 0.36961 0.20407 0.37789 1.00000
S13 S 0.20489 0.13361 0.13293 1.00000
S14 S 0.86695 0.80659 0.87685 1.00000
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