NaAl2H4Pd
Alexandria ALEXAlex-ID: agm007572966 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_1293_spg1
NaAlH4 AlPd
2024-02-07 23:50:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007572966).
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 agm007572966
data_agm007572966
_cell_length_a 4.27656
_cell_length_b 6.63464
_cell_length_c 7.48955
_cell_angle_alpha 99.52687
_cell_angle_beta 90.11724
_cell_angle_gamma 109.72535
_cell_volume 196.89189
_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 0.41274 0.80977 0.28075 1.00000
Na2 Na 0.51841 0.08180 0.74590 1.00000
Al1 Al 0.10648 0.22773 0.45432 1.00000
Al2 Al 0.89729 0.77628 0.93130 1.00000
Al3 Al 0.75534 0.53130 0.59324 1.00000
Al4 Al 0.12848 0.27514 0.10216 1.00000
H1 H 0.31718 0.51464 0.99015 1.00000
H2 H 0.85267 0.60892 0.38144 1.00000
H3 H 0.91347 0.82674 0.15225 1.00000
H4 H 0.98728 0.35723 0.67471 1.00000
H5 H 0.99339 0.00501 0.54548 1.00000
H6 H 0.03291 0.06235 0.91596 1.00000
H7 H 0.70602 0.28035 0.05527 1.00000
H8 H 0.42681 0.72490 0.60932 1.00000
Pd1 Pd 0.64555 0.31960 0.28396 1.00000
Pd2 Pd 0.30598 0.59824 0.78379 1.00000
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