P2S4Cl
Alexandria ALEXAlex-ID: agm003459019 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1608_spg74
P4S9 PSCl3 PCl3
2022-05-02 13:35:27.295653
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459019).
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 agm003459019
data_agm003459019
_cell_length_a 7.21364
_cell_length_b 7.21376
_cell_length_c 7.26182
_cell_angle_alpha 102.78055
_cell_angle_beta 123.44898
_cell_angle_gamma 102.85038
_cell_volume 278.59884
_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 0.62495 0.37503 0.75003 1.00000
P2 P 0.62500 0.87491 0.24997 1.00000
P3 P 0.62503 0.37496 0.25003 1.00000
P4 P 0.12493 0.37501 0.74997 1.00000
S1 S 0.89254 0.20915 0.32208 1.00000
S2 S 0.35745 0.54071 0.17784 1.00000
S3 S 0.88706 0.57043 0.67789 1.00000
S4 S 0.76086 0.09961 0.65995 1.00000
S5 S 0.43967 0.10091 0.34006 1.00000
S6 S 0.36286 0.17962 0.82218 1.00000
S7 S 0.48899 0.65037 0.84000 1.00000
S8 S 0.81035 0.64900 0.15999 1.00000
Cl1 Cl 0.21324 0.71323 0.49998 1.00000
Cl2 Cl 0.03706 0.03706 0.00001 1.00000
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