Ca(PS3)3
Alexandria ALEXAlex-ID: agm006014253 · Space group: C222_1 (#20)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_432_spg20
P2S5 CaPS3 P2S7
2023-08-10 08:47:38.725559
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014253).
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 agm006014253
data_agm006014253
_cell_length_a 8.79069
_cell_length_b 8.79069
_cell_length_c 9.54353
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99999
_cell_angle_gamma 110.03827
_cell_volume 692.84303
_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
Ca1 Ca 0.60818 0.60818 0.00000 1.00000
Ca2 Ca 0.39182 0.39182 0.50000 1.00000
P1 P 0.12273 0.82228 0.07022 1.00000
P2 P 0.87727 0.17772 0.57022 1.00000
P3 P 0.82228 0.12273 0.92978 1.00000
P4 P 0.17772 0.87727 0.42978 1.00000
P5 P 0.25434 0.25434 0.00000 1.00000
P6 P 0.74566 0.74566 0.50000 1.00000
S1 S 0.26460 0.02552 0.94135 1.00000
S2 S 0.73540 0.97448 0.44135 1.00000
S3 S 0.02552 0.26460 0.05865 1.00000
S4 S 0.97448 0.73540 0.55865 1.00000
S5 S 0.35404 0.38953 0.83013 1.00000
S6 S 0.64596 0.61047 0.33013 1.00000
S7 S 0.38953 0.35404 0.16987 1.00000
S8 S 0.61047 0.64596 0.66987 1.00000
S9 S 0.31818 0.74609 0.38344 1.00000
S10 S 0.68182 0.25391 0.88344 1.00000
S11 S 0.74609 0.31818 0.61656 1.00000
S12 S 0.25391 0.68182 0.11656 1.00000
S13 S 0.30575 0.05840 0.55179 1.00000
S14 S 0.69425 0.94160 0.05179 1.00000
S15 S 0.05840 0.30575 0.44821 1.00000
S16 S 0.94160 0.69425 0.94821 1.00000
S17 S 0.06255 0.93745 0.25000 1.00000
S18 S 0.93745 0.06255 0.75000 1.00000
