CsPCl3
Alexandria ALEXAlex-ID: agm005751583 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8692_spg14
PCl3 P CsCl
2023-07-08 03:53:03.590987
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751583).
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 agm005751583
data_agm005751583
_cell_length_a 6.77523
_cell_length_b 7.06992
_cell_length_c 16.41690
_cell_angle_alpha 90.00001
_cell_angle_beta 94.23271
_cell_angle_gamma 90.00000
_cell_volume 784.22972
_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 0.99573 0.58066 0.24352 1.00000
Cs2 Cs 0.50427 0.08066 0.25648 1.00000
Cs3 Cs 0.00427 0.41934 0.75648 1.00000
Cs4 Cs 0.49573 0.91934 0.74352 1.00000
P1 P 0.41325 0.59276 0.04157 1.00000
P2 P 0.08675 0.09276 0.45843 1.00000
P3 P 0.58675 0.40724 0.95843 1.00000
P4 P 0.91325 0.90724 0.54157 1.00000
Cl1 Cl 0.13620 0.70671 0.55764 1.00000
Cl2 Cl 0.36380 0.20671 0.94236 1.00000
Cl3 Cl 0.86380 0.29329 0.44236 1.00000
Cl4 Cl 0.63620 0.79329 0.05764 1.00000
Cl5 Cl 0.99805 0.92181 0.76537 1.00000
Cl6 Cl 0.50195 0.42181 0.73463 1.00000
Cl7 Cl 0.00195 0.07819 0.23463 1.00000
Cl8 Cl 0.49805 0.57819 0.26537 1.00000
Cl9 Cl 0.73329 0.78751 0.44650 1.00000
Cl10 Cl 0.76671 0.28751 0.05350 1.00000
Cl11 Cl 0.26671 0.21249 0.55350 1.00000
Cl12 Cl 0.23329 0.71249 0.94650 1.00000
