Nb2PdS3
Alexandria ALEXAlex-ID: agm003418356 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_881_spg15
NbPd5 Nb3S5
2022-02-14 23:29:19.660696
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418356).
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 agm003418356
data_agm003418356
_cell_length_a 5.18047
_cell_length_b 6.61596
_cell_length_c 6.58410
_cell_angle_alpha 104.64327
_cell_angle_beta 113.16671
_cell_angle_gamma 90.00000
_cell_volume 199.46855
_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
Nb1 Nb 0.63191 0.56469 0.26474 1.00000
Nb2 Nb 0.63283 0.06469 0.26474 1.00000
Nb3 Nb 0.36717 0.93531 0.73526 1.00000
Nb4 Nb 0.36809 0.43531 0.73526 1.00000
Pd1 Pd 0.81386 0.75000 0.00000 1.00000
Pd2 Pd 0.18614 0.25000 1.00000 1.00000
S1 S 0.71956 0.25000 0.00000 1.00000
S2 S 0.28044 0.75000 1.00000 1.00000
S3 S 0.20154 0.10284 0.40485 1.00000
S4 S 0.79669 0.39716 0.59515 1.00000
S5 S 0.20331 0.60284 0.40485 1.00000
S6 S 0.79846 0.89716 0.59515 1.00000
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