TaH3Pd
Alexandria ALEXAlex-ID: agm002215872 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_17_spg63
TaH5 TaPd3 TaH2
2023-03-25 22:13:50.990027
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002215872).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm002215872
data_agm002215872
_cell_length_a 3.01356
_cell_length_b 4.92060
_cell_length_c 6.10183
_cell_angle_alpha 90.00000
_cell_angle_beta 107.83210
_cell_angle_gamma 90.00000
_cell_volume 86.13432
_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
H1 H 0.68798 0.00508 0.36308 1.00000
H2 H 0.31202 0.99492 0.63692 1.00000
H3 H 0.31202 0.50508 0.63692 1.00000
H4 H 0.68798 0.49492 0.36308 1.00000
H5 H 0.98469 0.25000 0.96012 1.00000
H6 H 0.01531 0.75000 0.03988 1.00000
Pd1 Pd 0.58590 0.25000 0.11443 1.00000
Pd2 Pd 0.41410 0.75000 0.88557 1.00000
Ta1 Ta 0.79310 0.25000 0.62789 1.00000
Ta2 Ta 0.20690 0.75000 0.37211 1.00000
Get direct link