Ni2H6PdRu
Alexandria ALEXAlex-ID: agm007447346 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_732_spg1
H4Pd NiH Ru
2024-03-05 17:37:57.587380
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007447346).
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 agm007447346
data_agm007447346
_cell_length_a 4.55538
_cell_length_b 4.55514
_cell_length_c 4.76056
_cell_angle_alpha 97.67585
_cell_angle_beta 97.59616
_cell_angle_gamma 121.11949
_cell_volume 81.41868
_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 0.16986 0.83007 0.49994 1.00000
Ni2 Ni 0.83014 0.16993 0.50006 1.00000
H1 H 0.75857 0.75880 0.26620 1.00000
H2 H 0.89629 0.56970 0.72191 1.00000
H3 H 0.24143 0.24120 0.73380 1.00000
H4 H 0.43040 0.10335 0.27833 1.00000
H5 H 0.10371 0.43030 0.27809 1.00000
H6 H 0.56960 0.89665 0.72167 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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