Ce3PS2
Alexandria ALEXAlex-ID: agm034446889 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_32_spg12
Ce4PS3 Ce2PS
2024-11-01 02:04:46.443457
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034446889).
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 agm034446889
data_agm034446889
_cell_length_a 9.04712
_cell_length_b 9.04712
_cell_length_c 8.07968
_cell_angle_alpha 77.14186
_cell_angle_beta 77.14186
_cell_angle_gamma 25.87602
_cell_volume 280.99452
_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
Ce1 Ce 0.33340 0.33340 0.58413 1.00000
Ce2 Ce 0.66718 0.66718 0.91754 1.00000
Ce3 Ce 0.66660 0.66660 0.41587 1.00000
Ce4 Ce 0.00011 0.00011 0.24989 1.00000
Ce5 Ce 0.99989 0.99989 0.75011 1.00000
Ce6 Ce 0.33282 0.33282 0.08246 1.00000
P1 P 0.83379 0.83379 0.83254 1.00000
P2 P 0.16621 0.16621 0.16746 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
S2 S 0.50000 0.50000 0.00000 1.00000
S3 S 0.83299 0.83299 0.33349 1.00000
S4 S 0.16701 0.16701 0.66651 1.00000
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