Na2PS3
Alexandria ALEXAlex-ID: agm005753770 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_21_spg64
Na2PS3
2023-08-22 21:22:30.482496
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753770).
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 agm005753770
data_agm005753770
_cell_length_a 7.10662
_cell_length_b 6.97728
_cell_length_c 13.64047
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.61511
_cell_volume 582.08225
_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
Na1 Na 0.54000 0.08000 0.66404 1.00000
Na2 Na 0.64870 0.29739 0.07839 1.00000
Na3 Na 0.04000 0.08000 0.83596 1.00000
Na4 Na 0.85130 0.70261 0.57839 1.00000
Na5 Na 0.96000 0.92000 0.16404 1.00000
Na6 Na 0.46000 0.92000 0.33596 1.00000
Na7 Na 0.14870 0.29739 0.42161 1.00000
Na8 Na 0.35130 0.70261 0.92161 1.00000
P1 P 0.75797 0.51594 0.84468 1.00000
P2 P 0.74203 0.48406 0.34468 1.00000
P3 P 0.25797 0.51594 0.65532 1.00000
P4 P 0.24203 0.48406 0.15532 1.00000
S1 S 0.55308 0.60616 0.75000 1.00000
S2 S 0.94692 0.39384 0.25000 1.00000
S3 S 0.59004 0.18007 0.86852 1.00000
S4 S 0.85087 0.70174 0.97036 1.00000
S5 S 0.14913 0.29826 0.02964 1.00000
S6 S 0.90996 0.81993 0.36852 1.00000
S7 S 0.64913 0.29826 0.47036 1.00000
S8 S 0.35087 0.70174 0.52964 1.00000
S9 S 0.09004 0.18007 0.63148 1.00000
S10 S 0.40996 0.81993 0.13148 1.00000
S11 S 0.05308 0.60616 0.75000 1.00000
S12 S 0.44692 0.39384 0.25000 1.00000
