CuH4Pd
Alexandria ALEXAlex-ID: agm075297639 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_5006_spg1
H4Pd Cu
2025-06-11 18:25:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075297639).
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 agm075297639
data_agm075297639
_cell_length_a 4.91389
_cell_length_b 4.53208
_cell_length_c 8.25338
_cell_angle_alpha 87.71458
_cell_angle_beta 91.14981
_cell_angle_gamma 55.86250
_cell_volume 151.81188
_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
Cu1 Cu 0.11631 0.99670 0.63926 1.00000
Cu2 Cu 0.98031 0.96920 0.32435 1.00000
Cu3 Cu 0.92041 0.06829 0.99747 1.00000
H1 H 0.65219 0.49745 0.88844 1.00000
H2 H 0.38709 0.11188 0.70980 1.00000
H3 H 0.27209 0.10031 0.39518 1.00000
H4 H 0.53928 0.34804 0.32473 1.00000
H5 H 0.85971 0.46701 0.59599 1.00000
H6 H 0.54495 0.05905 0.00625 1.00000
H7 H 0.97379 0.22108 0.16830 1.00000
H8 H 0.19412 0.61569 0.05217 1.00000
H9 H 0.69154 0.46818 0.60443 1.00000
H10 H 0.83700 0.47587 0.89411 1.00000
H11 H 0.01843 0.77268 0.50701 1.00000
H12 H 0.98482 0.87486 0.80500 1.00000
Pd1 Pd 0.34421 0.20153 0.19894 1.00000
Pd2 Pd 0.27565 0.43027 0.86790 1.00000
Pd3 Pd 0.40809 0.32191 0.52068 1.00000
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