Pt2Pb3S2
Alexandria ALEXAlex-ID: agm010054985 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_21_spg12
PtPb PbS PtS
2024-04-06 15:06:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010054985).
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 agm010054985
data_agm010054985
_cell_length_a 5.64955
_cell_length_b 5.64955
_cell_length_c 9.82267
_cell_angle_alpha 61.25360
_cell_angle_beta 61.25360
_cell_angle_gamma 44.31268
_cell_volume 187.16965
_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
Pt1 Pt 0.73895 0.73895 0.29737 1.00000
Pt2 Pt 0.26105 0.26105 0.70263 1.00000
Pb1 Pb 0.50000 0.50000 0.00000 1.00000
Pb2 Pb 0.58812 0.58812 0.63180 1.00000
Pb3 Pb 0.41188 0.41188 0.36820 1.00000
S1 S 0.81708 0.81708 0.74837 1.00000
S2 S 0.18292 0.18292 0.25163 1.00000
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