Rb2NpS3
Alexandria ALEXAlex-ID: agm034477482 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Rb2NpS3
2025-01-22 00:11:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034477482).
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 agm034477482
data_agm034477482
_cell_length_a 14.04908
_cell_length_b 13.41560
_cell_length_c 7.69654
_cell_angle_alpha 78.31095
_cell_angle_beta 69.24532
_cell_angle_gamma 32.44374
_cell_volume 714.13503
_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
Rb1 Rb 0.99323 0.99323 0.50677 1.00000
Rb2 Rb 0.42427 0.42427 0.57573 1.00000
Rb3 Rb 0.82573 0.82573 0.67427 1.00000
Rb4 Rb 0.25677 0.25677 0.74323 1.00000
Rb5 Rb 0.74323 0.74323 0.25677 1.00000
Rb6 Rb 0.67427 0.67427 0.82573 1.00000
Rb7 Rb 0.57573 0.57573 0.42427 1.00000
Rb8 Rb 0.50677 0.50677 0.99323 1.00000
Np1 Np 0.91532 0.91532 0.08468 1.00000
Np2 Np 0.33468 0.33468 0.16532 1.00000
Np3 Np 0.16532 0.16532 0.33468 1.00000
Np4 Np 0.08468 0.08468 0.91532 1.00000
S1 S 0.65733 0.15231 0.89850 1.00000
S2 S 0.15231 0.65733 0.29186 1.00000
S3 S 0.59267 0.09769 0.35150 1.00000
S4 S 0.09769 0.59267 0.95814 1.00000
S5 S 0.43492 0.06508 0.06508 1.00000
S6 S 0.06508 0.43492 0.43492 1.00000
S7 S 0.95814 0.35150 0.09769 1.00000
S8 S 0.35150 0.95814 0.59267 1.00000
S9 S 0.29186 0.89850 0.15231 1.00000
S10 S 0.89850 0.29186 0.65733 1.00000
S11 S 0.81508 0.18492 0.18492 1.00000
S12 S 0.18492 0.81508 0.81508 1.00000
