Na2PS4
Alexandria ALEXAlex-ID: agm003447779 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1520_spg11
NaS6 NaPS3 Na2PS3
2022-02-18 03:03:51.375323
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003447779).
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 agm003447779
data_agm003447779
_cell_length_a 6.66674
_cell_length_b 5.53306
_cell_length_c 10.40666
_cell_angle_alpha 90.00000
_cell_angle_beta 109.72127
_cell_angle_gamma 90.00000
_cell_volume 361.35962
_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 0.73699 0.75000 0.06994 1.00000
Na2 Na 0.26301 0.25000 0.93006 1.00000
Na3 Na 0.27372 0.25000 0.42024 1.00000
Na4 Na 0.72628 0.75000 0.57976 1.00000
P1 P 0.35796 0.75000 0.22389 1.00000
P2 P 0.64204 0.25000 0.77611 1.00000
S1 S 0.58992 0.49122 0.31293 1.00000
S2 S 0.26479 0.75000 0.01816 1.00000
S3 S 0.73521 0.25000 0.98184 1.00000
S4 S 0.58992 0.00878 0.31293 1.00000
S5 S 0.88184 0.25000 0.69845 1.00000
S6 S 0.41008 0.99122 0.68707 1.00000
S7 S 0.41008 0.50878 0.68707 1.00000
S8 S 0.11816 0.75000 0.30155 1.00000
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