CsPS2
Alexandria ALEXAlex-ID: agm005648704 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9497_spg74
Cs3P4S9 Cs3PS4 P
2023-07-13 08:04:45.913878
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648704).
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 agm005648704
data_agm005648704
_cell_length_a 4.16321
_cell_length_b 8.54759
_cell_length_c 8.54759
_cell_angle_alpha 109.54012
_cell_angle_beta 104.08460
_cell_angle_gamma 104.08464
_cell_volume 259.89533
_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 0.25400 0.94509 0.55845 1.00000
Cs2 Cs 0.75400 0.55845 0.94509 1.00000
P1 P 0.25449 0.30105 0.20264 1.00000
P2 P 0.75449 0.20264 0.30105 1.00000
S1 S 0.94370 0.31546 0.56708 1.00000
S2 S 0.44370 0.56708 0.31546 1.00000
S3 S 0.56511 0.93659 0.18814 1.00000
S4 S 0.06511 0.18814 0.93659 1.00000
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