Ni2HPd6
Alexandria ALEXAlex-ID: agm005759933 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2600_spg15
HPd Ni Pd
2023-07-07 10:18:21.699173
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759933).
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 agm005759933
data_agm005759933
_cell_length_a 4.77684
_cell_length_b 7.28299
_cell_length_c 7.28299
_cell_angle_alpha 97.84577
_cell_angle_beta 102.60860
_cell_angle_gamma 102.60860
_cell_volume 236.74496
_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 0.01350 0.32347 0.44049 1.00000
Ni2 Ni 0.48650 0.55951 0.67653 1.00000
Ni3 Ni 0.98650 0.67653 0.55951 1.00000
Ni4 Ni 0.51350 0.44049 0.32347 1.00000
H1 H 0.25000 0.83315 0.16685 1.00000
H2 H 0.75000 0.16685 0.83315 1.00000
Pd1 Pd 0.49599 0.20467 0.55477 1.00000
Pd2 Pd 0.00401 0.44523 0.79533 1.00000
Pd3 Pd 0.50401 0.79533 0.44523 1.00000
Pd4 Pd 0.99599 0.55477 0.20467 1.00000
Pd5 Pd 0.99205 0.06501 0.68037 1.00000
Pd6 Pd 0.50795 0.31963 0.93499 1.00000
Pd7 Pd 0.00795 0.93499 0.31963 1.00000
Pd8 Pd 0.49205 0.68037 0.06501 1.00000
Pd9 Pd 0.02204 0.19613 0.07369 1.00000
Pd10 Pd 0.47796 0.92631 0.80387 1.00000
Pd11 Pd 0.97796 0.80387 0.92631 1.00000
Pd12 Pd 0.52204 0.07369 0.19613 1.00000
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