Cs2PCl5
Alexandria ALEXAlex-ID: agm003472011 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_625_spg107
PCl3 CsCl
2022-03-24 09:59:05.341744
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003472011).
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 agm003472011
data_agm003472011
_cell_length_a 7.83230
_cell_length_b 7.83226
_cell_length_c 7.29427
_cell_angle_alpha 122.47314
_cell_angle_beta 122.47224
_cell_angle_gamma 89.99941
_cell_volume 291.19187
_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
Cs1 Cs 0.25211 0.75210 0.50423 1.00000
Cs2 Cs 0.75210 0.25211 0.50423 1.00000
P1 P 0.99215 0.99214 0.98431 1.00000
Cl1 Cl 0.78236 0.22238 0.00473 1.00000
Cl2 Cl 0.22237 0.22237 0.00471 1.00000
Cl3 Cl 0.78238 0.78239 0.00477 1.00000
Cl4 Cl 0.22238 0.78236 0.00472 1.00000
Cl5 Cl 0.77114 0.77115 0.54232 1.00000
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