NiH(Pd3S)2
Alexandria ALEXAlex-ID: agm007265579 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_588_spg1
Pd4S Ni3S2 Pd3S HPd
2024-06-24 11:59:57.488093
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007265579).
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 agm007265579
data_agm007265579
_cell_length_a 4.62684
_cell_length_b 4.64381
_cell_length_c 7.76688
_cell_angle_alpha 65.67948
_cell_angle_beta 69.35805
_cell_angle_gamma 73.01359
_cell_volume 140.17893
_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
Ni1 Ni 0.98490 0.98645 0.99706 1.00000
H1 H 0.61982 0.10184 0.53298 1.00000
Pd1 Pd 0.34135 0.05093 0.19298 1.00000
Pd2 Pd 0.72570 0.44023 0.19277 1.00000
Pd3 Pd 0.21240 0.21049 0.54667 1.00000
Pd4 Pd 0.76507 0.77412 0.44456 1.00000
Pd5 Pd 0.24616 0.53755 0.79946 1.00000
Pd6 Pd 0.63117 0.92493 0.79983 1.00000
S1 S 0.79450 0.39728 0.77950 1.00000
S2 S 0.17893 0.57619 0.21419 1.00000
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