Ta2CuH6Pd
Alexandria ALEXAlex-ID: agm007190845 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
CuH4 TaH2 TaPd3 Cu
2024-01-27 23:36:40.389014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007190845).
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 agm007190845
data_agm007190845
_cell_length_a 4.86697
_cell_length_b 4.86697
_cell_length_c 4.86697
_cell_angle_alpha 121.05348
_cell_angle_beta 121.05348
_cell_angle_gamma 88.18481
_cell_volume 80.17776
_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 0.75000 0.25000 0.50000 1.00000
Ta2 Ta 0.25000 0.75000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.24380 0.24380 0.48761 1.00000
H2 H 0.75620 0.24380 0.00000 1.00000
H3 H 0.75620 0.75620 0.51239 1.00000
H4 H 0.24313 0.24313 0.00000 1.00000
H5 H 0.24380 0.75620 0.00000 1.00000
H6 H 0.75687 0.75687 0.00000 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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