Pr2NpS3
Alexandria ALEXAlex-ID: agm005649699 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Pr2NpS3
2023-08-25 04:10:41.282996
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649699).
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 agm005649699
data_agm005649699
_cell_length_a 6.99950
_cell_length_b 6.99950
_cell_length_c 7.00351
_cell_angle_alpha 99.58280
_cell_angle_beta 99.58279
_cell_angle_gamma 119.97969
_cell_volume 280.26773
_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
Pr1 Pr 0.83334 0.16666 0.50000 1.00000
Pr2 Pr 0.33333 0.66666 0.00000 1.00000
Pr3 Pr 0.17029 0.82970 0.50000 1.00000
Pr4 Pr 0.49638 0.50362 0.50000 1.00000
Np1 Np 0.00030 0.99970 1.00000 1.00000
Np2 Np 0.66636 0.33364 1.00000 1.00000
S1 S 0.59818 0.93152 0.76380 1.00000
S2 S 0.06848 0.40182 0.23621 1.00000
S3 S 0.91002 0.58636 0.76032 1.00000
S4 S 0.25303 0.24335 0.76032 1.00000
S5 S 0.41364 0.08998 0.23968 1.00000
S6 S 0.75665 0.74697 0.23968 1.00000
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