Nd3Pu2ThS6
Alexandria ALEXAlex-ID: agm040784249 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Nd2PuS3 NdTh3S4 PuThS2
2025-03-07 19:53:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040784249).
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 agm040784249
data_agm040784249
_cell_length_a 9.01547
_cell_length_b 9.01547
_cell_length_c 8.07578
_cell_angle_alpha 76.90668
_cell_angle_beta 103.09332
_cell_angle_gamma 154.26906
_cell_volume 277.16822
_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 0.50000 0.50000 0.00000 1.00000
Nd2 Nd 0.16686 0.83314 0.33318 1.00000
Nd3 Nd 0.83314 0.16686 0.66682 1.00000
Pu1 Pu 0.16716 0.83284 0.83398 1.00000
Pu2 Pu 0.83284 0.16716 0.16602 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
S1 S 0.66646 0.33354 0.58991 1.00000
S2 S 0.33065 0.66935 0.92301 1.00000
S3 S 0.33354 0.66646 0.41009 1.00000
S4 S 0.99777 0.00223 0.24936 1.00000
S5 S 0.00223 0.99777 0.75064 1.00000
S6 S 0.66935 0.33065 0.07699 1.00000
Get direct link