PbS9
Alexandria ALEXAlex-ID: agm049997331 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB9_119_spg2
PbS13 PbS
2024-11-13 23:29:36.700005
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm049997331).
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 agm049997331
data_agm049997331
_cell_length_a 7.32492
_cell_length_b 7.27258
_cell_length_c 12.01040
_cell_angle_alpha 98.68965
_cell_angle_beta 111.46123
_cell_angle_gamma 82.94607
_cell_volume 587.02329
_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 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.50000 0.50000 0.00000 1.00000
S1 S 0.60578 0.74822 0.62976 1.00000
S2 S 0.15042 0.61482 0.21279 1.00000
S3 S 0.83625 0.36245 0.28016 1.00000
S4 S 0.16375 0.63755 0.71984 1.00000
S5 S 0.84958 0.38518 0.78721 1.00000
S6 S 0.39422 0.25178 0.37024 1.00000
S7 S 0.70747 0.70162 0.80474 1.00000
S8 S 0.65481 0.24759 0.81918 1.00000
S9 S 0.21489 0.07066 0.39101 1.00000
S10 S 0.98340 0.22604 0.42938 1.00000
S11 S 0.71562 0.17444 0.13253 1.00000
S12 S 0.88559 0.66617 0.08231 1.00000
S13 S 0.11441 0.33383 0.91769 1.00000
S14 S 0.28438 0.82556 0.86747 1.00000
S15 S 0.01660 0.77396 0.57062 1.00000
S16 S 0.78511 0.92934 0.60899 1.00000
S17 S 0.34519 0.75241 0.18082 1.00000
S18 S 0.29253 0.29838 0.19526 1.00000
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