Al(PS3)2
Alexandria ALEXAlex-ID: agm005236592 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_130_spg5
P4S7 AlPS4 P4S9
2023-04-21 02:42:42.320434
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236592).
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 agm005236592
data_agm005236592
_cell_length_a 5.92887
_cell_length_b 5.92887
_cell_length_c 7.39308
_cell_angle_alpha 82.31242
_cell_angle_beta 82.31242
_cell_angle_gamma 119.99051
_cell_volume 216.87914
_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
Al1 Al 0.81447 0.18553 0.00000 1.00000
P1 P 0.42833 0.46558 0.15759 1.00000
P2 P 0.53442 0.57167 0.84241 1.00000
S1 S 0.43351 0.12508 0.22630 1.00000
S2 S 0.05984 0.41482 0.22619 1.00000
S3 S 0.58518 0.94016 0.77381 1.00000
S4 S 0.87492 0.56649 0.77370 1.00000
S5 S 0.72271 0.78829 0.22671 1.00000
S6 S 0.21171 0.27729 0.77329 1.00000
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