PSeCl
Alexandria ALEXAlex-ID: agm005642483 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_11074_spg2
PSe Se PCl3
2023-06-18 06:35:19.747008
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642483).
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 agm005642483
data_agm005642483
_cell_length_a 3.36406
_cell_length_b 9.46059
_cell_length_c 7.17609
_cell_angle_alpha 82.74225
_cell_angle_beta 75.07659
_cell_angle_gamma 88.86494
_cell_volume 218.89547
_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
P1 P 0.16913 0.33168 0.20258 1.00000
P2 P 0.07088 0.98163 0.41453 1.00000
Se1 Se 0.68250 0.90885 0.21883 1.00000
Se2 Se 0.55754 0.40443 0.39830 1.00000
Cl1 Cl 0.94928 0.82314 0.65226 1.00000
Cl2 Cl 0.29128 0.49023 0.96488 1.00000
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