Na3(PrS2)2
Alexandria ALEXAlex-ID: agm005693549 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
NaPrS2 NaPr3S4 Na2S
2023-06-27 11:10:31.444173
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693549).
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
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# CIF generated by HEAS from Alexandria entry agm005693549
data_agm005693549
_cell_length_a 4.13684
_cell_length_b 4.13684
_cell_length_c 16.74797
_cell_angle_alpha 90.02150
_cell_angle_beta 89.97850
_cell_angle_gamma 120.01044
_cell_volume 248.18983
_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 0.66633 0.33367 0.39686 1.00000
Na2 Na 0.00000 0.00000 0.00000 1.00000
Na3 Na 0.33367 0.66633 0.60314 1.00000
Pr1 Pr 0.66698 0.33302 0.79997 1.00000
Pr2 Pr 0.33302 0.66698 0.20003 1.00000
S1 S 0.33356 0.66644 0.89397 1.00000
S2 S 0.99963 0.00037 0.29762 1.00000
S3 S 0.00037 0.99963 0.70238 1.00000
S4 S 0.66644 0.33356 0.10603 1.00000
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