LiCu2H6Pd
Alexandria ALEXAlex-ID: agm007534849 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1472_spg1
LiH2Pd CuH4 Cu
2024-02-09 10:53:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007534849).
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 agm007534849
data_agm007534849
_cell_length_a 4.77193
_cell_length_b 5.00324
_cell_length_c 4.70497
_cell_angle_alpha 116.90619
_cell_angle_beta 76.29877
_cell_angle_gamma 121.50343
_cell_volume 85.40720
_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
Li1 Li 0.63471 0.31566 0.04628 1.00000
Cu1 Cu 0.96390 0.48294 0.54844 1.00000
Cu2 Cu 0.96159 0.97999 0.05241 1.00000
H1 H 0.64178 0.60353 0.79433 1.00000
H2 H 0.25388 0.86281 0.85650 1.00000
H3 H 0.01173 0.28996 0.73986 1.00000
H4 H 0.25432 0.39133 0.23978 1.00000
H5 H 0.64114 0.03845 0.30405 1.00000
H6 H 0.00938 0.72171 0.35482 1.00000
Pd1 Pd 0.30437 0.65202 0.04834 1.00000
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