Pt2PbSe2
Alexandria ALEXAlex-ID: agm002944580 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_5_spg139
Pt5Se4 PbSe Pt
2023-03-26 18:47:41.772787
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002944580).
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 agm002944580
data_agm002944580
_cell_length_a 4.90025
_cell_length_b 4.90025
_cell_length_c 5.72328
_cell_angle_alpha 64.65306
_cell_angle_beta 64.65306
_cell_angle_gamma 90.00000
_cell_volume 109.38118
_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
Se1 Se 0.75000 0.25000 0.50000 1.00000
Se2 Se 0.25000 0.75000 0.50000 1.00000
Pt1 Pt 0.33984 0.33984 0.32031 1.00000
Pt2 Pt 0.66016 0.66016 0.67969 1.00000
