Zr2AlH6Pd
Alexandria ALEXAlex-ID: agm007190177 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_376_spg139
Zr4H15 ZrH2 AlPd
2025-04-29 17:11:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007190177).
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 agm007190177
data_agm007190177
_cell_length_a 4.15836
_cell_length_b 4.34033
_cell_length_c 6.62284
_cell_angle_alpha 109.25943
_cell_angle_beta 85.46251
_cell_angle_gamma 120.31437
_cell_volume 96.85306
_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
Zr1 Zr 0.24667 0.49943 0.73482 1.00000
Zr2 Zr 0.75412 0.50157 0.26498 1.00000
Al1 Al 0.50041 0.00051 0.49988 1.00000
H1 H 0.72136 0.96203 0.23510 1.00000
H2 H 0.79759 0.20278 0.91923 1.00000
H3 H 0.27941 0.03895 0.76469 1.00000
H4 H 0.23901 0.49086 0.39612 1.00000
H5 H 0.20317 0.79817 0.08056 1.00000
H6 H 0.76181 0.51014 0.60367 1.00000
Pd1 Pd 0.00039 0.00053 0.99992 1.00000
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