SrPbSeCl2
Alexandria ALEXAlex-ID: agm005014718 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1597_spg63
SrCl2 PbSe
2022-07-04 03:36:02.339783
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014718).
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 agm005014718
data_agm005014718
_cell_length_a 4.22401
_cell_length_b 7.06308
_cell_length_c 10.74460
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.39879
_cell_volume 305.89332
_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
Sr1 Sr 0.25279 0.50558 0.75000 1.00000
Sr2 Sr 0.74721 0.49442 0.25000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Pb2 Pb 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.91188 0.82377 0.75000 1.00000
Se2 Se 0.08812 0.17623 0.25000 1.00000
Cl1 Cl 0.65168 0.30335 0.57571 1.00000
Cl2 Cl 0.34832 0.69665 0.42429 1.00000
Cl3 Cl 0.34832 0.69665 0.07571 1.00000
Cl4 Cl 0.65168 0.30335 0.92429 1.00000
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