PbS4I
Alexandria ALEXAlex-ID: agm005863151 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3576_spg2
PbS13 PbS PbI2
2023-07-31 15:21:34.005986
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005863151).
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 agm005863151
data_agm005863151
_cell_length_a 4.56428
_cell_length_b 19.54845
_cell_length_c 13.29200
_cell_angle_alpha 28.66190
_cell_angle_beta 48.01375
_cell_angle_gamma 56.04913
_cell_volume 421.46896
_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 0.82709 0.91612 0.30060 1.00000
Pb2 Pb 0.17291 0.08388 0.69940 1.00000
S1 S 0.21959 0.49506 0.56859 1.00000
S2 S 0.19122 0.80090 0.17600 1.00000
S3 S 0.80865 0.92686 0.66771 1.00000
S4 S 0.77392 0.83170 0.98927 1.00000
S5 S 0.78041 0.50494 0.43141 1.00000
S6 S 0.19135 0.07314 0.33229 1.00000
S7 S 0.80878 0.19910 0.82400 1.00000
S8 S 0.22608 0.16830 0.01073 1.00000
I1 I 0.83995 0.30289 0.34500 1.00000
I2 I 0.16005 0.69711 0.65500 1.00000
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