ZrAl(H4Pd)2
Alexandria ALEXAlex-ID: agm007157702 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_163_spg2
Zr4H15 AlPd2 H2
2024-08-07 23:23:37.742403
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007157702).
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 agm007157702
data_agm007157702
_cell_length_a 4.14084
_cell_length_b 4.32618
_cell_length_c 5.62142
_cell_angle_alpha 88.74597
_cell_angle_beta 89.05467
_cell_angle_gamma 94.27205
_cell_volume 100.38179
_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 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.04354 0.22273 0.55613 1.00000
H2 H 0.26023 0.81492 0.79722 1.00000
H3 H 0.95646 0.77727 0.44387 1.00000
H4 H 0.66891 0.80409 0.82351 1.00000
H5 H 0.33109 0.19591 0.17649 1.00000
H6 H 0.56895 0.27619 0.79945 1.00000
H7 H 0.43105 0.72381 0.20055 1.00000
H8 H 0.73977 0.18508 0.20278 1.00000
Pd1 Pd 0.91822 0.50403 0.74352 1.00000
Pd2 Pd 0.08178 0.49597 0.25648 1.00000
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