Pb5Se4
Alexandria ALEXAlex-ID: agm005502964 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B5_4_spg139
PbSe Pb
2023-03-19 15:22:32.073130
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502964).
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 agm005502964
data_agm005502964
_cell_length_a 8.47435
_cell_length_b 8.47435
_cell_length_c 8.47435
_cell_angle_alpha 93.81565
_cell_angle_beta 93.81565
_cell_angle_gamma 150.10120
_cell_volume 293.09254
_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
Pb2 Pb 0.33404 0.66596 0.00000 1.00000
Pb3 Pb 0.66596 0.33404 0.00000 1.00000
Pb4 Pb 0.66596 0.66596 0.33193 1.00000
Pb5 Pb 0.33404 0.33404 0.66807 1.00000
Se1 Se 0.26557 0.00000 0.26557 1.00000
Se2 Se 0.73443 0.00000 0.73443 1.00000
Se3 Se 0.00000 0.73443 0.73443 1.00000
Se4 Se 0.00000 0.26557 0.26557 1.00000
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