NaP2HS6
Alexandria ALEXAlex-ID: agm004979679 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1332_spg15
NaPS3 P2S5 H2S
2022-07-23 17:21:27.406782
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004979679).
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 agm004979679
data_agm004979679
_cell_length_a 5.63640
_cell_length_b 10.69256
_cell_length_c 10.69256
_cell_angle_alpha 98.82551
_cell_angle_beta 71.39575
_cell_angle_gamma 71.39575
_cell_volume 554.97054
_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 0.92759 0.07241 1.00000
Na2 Na 0.75000 0.07241 0.92759 1.00000
P1 P 0.48211 0.77950 0.64920 1.00000
P2 P 0.01789 0.35080 0.22050 1.00000
P3 P 0.51789 0.22050 0.35080 1.00000
P4 P 0.98211 0.64920 0.77950 1.00000
H1 H 0.25000 0.35360 0.64640 1.00000
H2 H 0.75000 0.64640 0.35360 1.00000
S1 S 0.33123 0.95704 0.79364 1.00000
S2 S 0.16877 0.20636 0.04296 1.00000
S3 S 0.66877 0.04296 0.20636 1.00000
S4 S 0.83123 0.79364 0.95704 1.00000
S5 S 0.68530 0.79273 0.46290 1.00000
S6 S 0.81470 0.53710 0.20727 1.00000
S7 S 0.31470 0.20727 0.53710 1.00000
S8 S 0.18530 0.46290 0.79273 1.00000
S9 S 0.20145 0.70359 0.60570 1.00000
S10 S 0.29855 0.39430 0.29641 1.00000
S11 S 0.79855 0.29641 0.39430 1.00000
S12 S 0.70145 0.60570 0.70359 1.00000
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