Nd2Y3PuS6
Alexandria ALEXAlex-ID: agm004600540 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Nd3Y2PuS6 Y5PuS6
2022-06-30 05:22:07.192586
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004600540).
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 agm004600540
data_agm004600540
_cell_length_a 3.94933
_cell_length_b 8.00527
_cell_length_c 8.90209
_cell_angle_alpha 103.45102
_cell_angle_beta 102.81598
_cell_angle_gamma 90.00000
_cell_volume 266.50890
_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
Nd1 Nd 0.83454 0.66843 0.66907 1.00000
Nd2 Nd 0.16546 0.33157 0.33093 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.83295 0.16398 0.66591 1.00000
Y3 Y 0.16705 0.83602 0.33409 1.00000
Pu1 Pu 0.50000 0.00000 0.00000 1.00000
S1 S 0.33257 0.92469 0.66514 1.00000
S2 S 0.66394 0.59179 0.32787 1.00000
S3 S 0.66743 0.07531 0.33486 1.00000
S4 S 0.99654 0.25073 0.99307 1.00000
S5 S 0.00346 0.74927 0.00693 1.00000
S6 S 0.33606 0.40821 0.67213 1.00000
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