NaNiH6Pd
Alexandria ALEXAlex-ID: agm005098366 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
Na(NiH2)4 NiH4 H4Pd NaH3Pd
2022-12-15 14:16:01.889568
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005098366).
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 agm005098366
data_agm005098366
_cell_length_a 4.69630
_cell_length_b 4.69756
_cell_length_c 4.53826
_cell_angle_alpha 90.05135
_cell_angle_beta 90.00032
_cell_angle_gamma 59.97461
_cell_volume 86.68366
_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
Na1 Na 0.99997 0.00000 0.99997 1.00000
Ni1 Ni 0.33345 0.33337 0.49998 1.00000
H1 H 0.02047 0.36585 0.32034 1.00000
H2 H 0.36615 0.02072 0.68008 1.00000
H3 H 0.61306 0.36690 0.68043 1.00000
H4 H 0.01997 0.61392 0.67962 1.00000
H5 H 0.36664 0.61285 0.31954 1.00000
H6 H 0.61361 0.01979 0.31996 1.00000
Pd1 Pd 0.66645 0.66665 0.49999 1.00000
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