P2S3
Alexandria ALEXAlex-ID: agm005282677 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_4419_spg14
P4S3 P4S7
2024-10-09 05:27:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282677).
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 agm005282677
data_agm005282677
_cell_length_a 13.39076
_cell_length_b 7.56137
_cell_length_c 12.37231
_cell_angle_alpha 80.19466
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1234.42747
_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 0.90974 0.72203 0.17023 1.00000
P2 P 0.40974 0.27797 0.32977 1.00000
P3 P 0.09026 0.27797 0.82977 1.00000
P4 P 0.59026 0.72203 0.67023 1.00000
P5 P 0.93520 0.76017 0.43178 1.00000
P6 P 0.43520 0.23983 0.06822 1.00000
P7 P 0.06480 0.23983 0.56822 1.00000
P8 P 0.56480 0.76017 0.93178 1.00000
P9 P 0.09039 0.78138 0.34268 1.00000
P10 P 0.59039 0.21862 0.15732 1.00000
P11 P 0.90961 0.21862 0.65732 1.00000
P12 P 0.40961 0.78138 0.84268 1.00000
P13 P 0.95047 0.14951 0.24890 1.00000
P14 P 0.45047 0.85049 0.25110 1.00000
P15 P 0.04953 0.85049 0.75110 1.00000
P16 P 0.54953 0.14951 0.74890 1.00000
S1 S 0.89116 0.00148 0.12688 1.00000
S2 S 0.39116 0.99852 0.37312 1.00000
S3 S 0.10884 0.99852 0.87312 1.00000
S4 S 0.60884 0.00148 0.62688 1.00000
S5 S 0.84696 0.62882 0.32683 1.00000
S6 S 0.34696 0.37118 0.17317 1.00000
S7 S 0.15304 0.37118 0.67317 1.00000
S8 S 0.65304 0.62882 0.82683 1.00000
S9 S 0.06186 0.65819 0.20364 1.00000
S10 S 0.56186 0.34181 0.29636 1.00000
S11 S 0.93814 0.34181 0.79636 1.00000
S12 S 0.43814 0.65819 0.70364 1.00000
S13 S 0.85302 0.61175 0.05495 1.00000
S14 S 0.35302 0.38825 0.44505 1.00000
S15 S 0.14698 0.38825 0.94505 1.00000
S16 S 0.64698 0.61175 0.55495 1.00000
S17 S 0.88510 0.03182 0.39995 1.00000
S18 S 0.38510 0.96818 0.10005 1.00000
S19 S 0.11490 0.96818 0.60005 1.00000
S20 S 0.61490 0.03182 0.89995 1.00000
S21 S 0.09898 0.06052 0.28015 1.00000
S22 S 0.59898 0.93948 0.21985 1.00000
S23 S 0.90102 0.93948 0.71985 1.00000
S24 S 0.40102 0.06052 0.78015 1.00000
