NdU(PbS3)2
Alexandria ALEXAlex-ID: agm004960039 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
U(PbS2)3 Nd2US5 PbS
2022-08-03 00:40:53.165088
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960039).
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 agm004960039
data_agm004960039
_cell_length_a 7.24687
_cell_length_b 7.24707
_cell_length_c 7.48205
_cell_angle_alpha 61.03316
_cell_angle_beta 61.03391
_cell_angle_gamma 59.99816
_cell_volume 282.11308
_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 0.81734 0.81733 0.54799 1.00000
U1 U 0.32186 0.32184 0.03446 1.00000
Pb1 Pb 0.52586 0.52588 0.42237 1.00000
Pb2 Pb 0.02179 0.02180 0.93458 1.00000
S1 S 0.58185 0.18862 0.25623 1.00000
S2 S 0.18861 0.97332 0.25623 1.00000
S3 S 0.97332 0.58187 0.25623 1.00000
S4 S 0.44419 0.67696 0.76903 1.00000
S5 S 0.67699 0.10978 0.76903 1.00000
S6 S 0.10978 0.44421 0.76905 1.00000
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