AsPbS2
Alexandria ALEXAlex-ID: agm005802809 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9536_spg1
PbS AsS
2023-07-13 15:54:59.107504
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802809).
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 agm005802809
data_agm005802809
_cell_length_a 7.52808
_cell_length_b 4.24257
_cell_length_c 7.81646
_cell_angle_alpha 103.17186
_cell_angle_beta 89.16071
_cell_angle_gamma 91.95075
_cell_volume 242.93020
_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
As1 As 0.07665 0.04112 0.16805 1.00000
As2 As 0.34797 0.73601 0.24471 1.00000
Pb1 Pb 0.04464 0.11675 0.70078 1.00000
Pb2 Pb 0.56058 0.64204 0.71586 1.00000
S1 S 0.93587 0.72121 0.93572 1.00000
S2 S 0.26377 0.53562 0.48289 1.00000
S3 S 0.31074 0.26478 0.02806 1.00000
S4 S 0.71683 0.07235 0.54674 1.00000
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