PbS11
Alexandria ALEXAlex-ID: agm067529587 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB11_93_spg1
PbS13 PbS
2024-09-22 01:04:15.881052
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067529587).
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 agm067529587
data_agm067529587
_cell_length_a 5.76296
_cell_length_b 7.39341
_cell_length_c 9.99876
_cell_angle_alpha 98.50236
_cell_angle_beta 111.11442
_cell_angle_gamma 78.02662
_cell_volume 387.52844
_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 0.82255 0.41807 0.22795 1.00000
S1 S 0.46084 0.10796 0.37633 1.00000
S2 S 0.40714 0.65914 0.73119 1.00000
S3 S 0.24536 0.22220 0.98029 1.00000
S4 S 0.68795 0.84158 0.14455 1.00000
S5 S 0.83732 0.57547 0.57689 1.00000
S6 S 0.13460 0.15935 0.41705 1.00000
S7 S 0.37676 0.91996 0.18766 1.00000
S8 S 0.60547 0.14524 0.99479 1.00000
S9 S 0.20259 0.44980 0.11793 1.00000
S10 S 0.65372 0.78555 0.70422 1.00000
S11 S 0.06573 0.71569 0.54115 1.00000
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