TaAl(H4Pd)2
Alexandria ALEXAlex-ID: agm007478067 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_2539_spg10
TaH5 AlPd2 H2
2025-04-29 23:21:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007478067).
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 agm007478067
data_agm007478067
_cell_length_a 3.03560
_cell_length_b 3.66801
_cell_length_c 8.89894
_cell_angle_alpha 115.88863
_cell_angle_beta 90.07339
_cell_angle_gamma 90.00025
_cell_volume 89.14229
_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
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.00039 0.39439 0.60712 1.00000
H2 H 0.49899 0.23622 0.23382 1.00000
H3 H 0.99961 0.60561 0.39288 1.00000
H4 H 0.50101 0.76378 0.76618 1.00000
H5 H 0.49960 0.89536 0.40058 1.00000
H6 H 0.50040 0.10464 0.59942 1.00000
H7 H 0.00046 0.83100 0.62103 1.00000
H8 H 0.99954 0.16900 0.37897 1.00000
Pd1 Pd 0.49935 0.66087 0.16987 1.00000
Pd2 Pd 0.50065 0.33913 0.83013 1.00000
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