Na3PS3
Alexandria ALEXAlex-ID: agm003543032 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_183_spg194
NaP7 Na2PS3 Na2S
2022-04-03 03:28:03.470011
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003543032).
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 agm003543032
data_agm003543032
_cell_length_a 5.53753
_cell_length_b 8.80155
_cell_length_c 8.80179
_cell_angle_alpha 119.95183
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 371.69564
_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 0.25000 0.63941 0.81906 1.00000
Na2 Na 0.25000 0.18001 0.36069 1.00000
Na3 Na 0.25000 0.18029 0.82071 1.00000
Na4 Na 0.75000 0.36059 0.18094 1.00000
Na5 Na 0.75000 0.81999 0.63931 1.00000
Na6 Na 0.75000 0.81971 0.17929 1.00000
P1 P 0.75000 0.33312 0.66687 1.00000
P2 P 0.25000 0.66688 0.33313 1.00000
S1 S 0.75000 0.61207 0.80570 1.00000
S2 S 0.75000 0.19354 0.38793 1.00000
S3 S 0.75000 0.19390 0.80681 1.00000
S4 S 0.25000 0.38793 0.19430 1.00000
S5 S 0.25000 0.80646 0.61207 1.00000
S6 S 0.25000 0.80610 0.19319 1.00000
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