TePb2S5
Alexandria ALEXAlex-ID: agm003470545 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_708_spg8
PbS13 Te PbS
2022-03-24 14:29:25.868824
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003470545).
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 agm003470545
data_agm003470545
_cell_length_a 7.18150
_cell_length_b 7.18099
_cell_length_c 7.55442
_cell_angle_alpha 128.41441
_cell_angle_beta 123.87842
_cell_angle_gamma 76.10568
_cell_volume 250.02660
_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
Te1 Te 0.00620 0.99810 0.00428 1.00000
Pb1 Pb 0.18991 0.68108 0.33481 1.00000
Pb2 Pb 0.65357 0.14481 0.33462 1.00000
S1 S 0.88116 0.46547 0.34664 1.00000
S2 S 0.24463 0.21907 0.99638 1.00000
S3 S 0.77745 0.75176 0.99649 1.00000
S4 S 0.28756 0.75708 0.04462 1.00000
S5 S 0.73652 0.75964 0.49617 1.00000
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