Ta3H8Pd
Alexandria ALEXAlex-ID: agm075979963 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_35_spg38
TaH5 TaPd3 TaH2
2025-05-28 05:33:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075979963).
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 agm075979963
data_agm075979963
_cell_length_a 3.23089
_cell_length_b 5.60357
_cell_length_c 6.20747
_cell_angle_alpha 105.43007
_cell_angle_beta 116.50346
_cell_angle_gamma 93.14273
_cell_volume 94.96535
_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 0.53255 0.48742 0.00118 1.00000
Ta2 Ta 0.52864 0.51276 0.52305 1.00000
Ta3 Ta 0.02588 0.01072 0.52751 1.00000
H1 H 0.70032 0.86413 0.16493 1.00000
H2 H 0.43931 0.14940 0.40513 1.00000
H3 H 0.92858 0.62559 0.40411 1.00000
H4 H 0.15591 0.39814 0.15657 1.00000
H5 H 0.43639 0.82333 0.43246 1.00000
H6 H 0.32488 0.13263 0.89749 1.00000
H7 H 0.12898 0.38280 0.64151 1.00000
H8 H 0.95153 0.63221 0.89998 1.00000
Pd1 Pd 0.84702 0.98086 0.94608 1.00000
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