Np2UPdS5
Alexandria ALEXAlex-ID: agm005159487 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Np3S5 UPd8 Np2S3 U2PdS4
2023-01-19 13:53:04.419343
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159487).
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 agm005159487
data_agm005159487
_cell_length_a 3.79749
_cell_length_b 8.36193
_cell_length_c 11.74264
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.12465
_cell_volume 363.13965
_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
Np1 Np 0.88550 0.77100 0.82331 1.00000
Np2 Np 0.11572 0.23143 0.69226 1.00000
Np3 Np 0.11450 0.22900 0.32331 1.00000
Np4 Np 0.88428 0.76857 0.19226 1.00000
U1 U 0.80492 0.60983 0.51588 1.00000
U2 U 0.19508 0.39017 0.01588 1.00000
Pd1 Pd 0.55345 0.10690 0.93640 1.00000
Pd2 Pd 0.44655 0.89310 0.43640 1.00000
S1 S 0.35834 0.71667 0.01057 1.00000
S2 S 0.69487 0.38975 0.85098 1.00000
S3 S 0.49713 0.99427 0.75516 1.00000
S4 S 0.29736 0.59472 0.67876 1.00000
S5 S 0.96189 0.92377 0.56066 1.00000
S6 S 0.64166 0.28333 0.51057 1.00000
S7 S 0.30513 0.61025 0.35098 1.00000
S8 S 0.50287 0.00573 0.25516 1.00000
S9 S 0.70264 0.40528 0.17876 1.00000
S10 S 0.03811 0.07623 0.06066 1.00000
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