NaH4Pd
Alexandria ALEXAlex-ID: agm078401045 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1167_spg74
NaH3Pd H2
2025-05-26 23:01:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078401045).
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 agm078401045
data_agm078401045
_cell_length_a 5.96202
_cell_length_b 5.96202
_cell_length_c 5.96202
_cell_angle_alpha 126.46875
_cell_angle_beta 123.12007
_cell_angle_gamma 81.90703
_cell_volume 137.30699
_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 0.35240 0.60240 0.75000 1.00000
Na2 Na 0.64760 0.39760 0.25000 1.00000
H1 H 0.87342 0.38997 0.01655 1.00000
H2 H 0.33425 0.79650 0.53775 1.00000
H3 H 0.87342 0.85687 0.48345 1.00000
H4 H 0.75876 0.79650 0.96225 1.00000
H5 H 0.12658 0.61003 0.98345 1.00000
H6 H 0.24124 0.20350 0.03775 1.00000
H7 H 0.12658 0.14313 0.51655 1.00000
H8 H 0.66575 0.20350 0.46225 1.00000
Pd1 Pd 0.97685 0.22685 0.75000 1.00000
Pd2 Pd 0.02315 0.77315 0.25000 1.00000
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