LiCu(H3Pd)2
Alexandria ALEXAlex-ID: agm097054796 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_231_spg2
LiH2Pd H4Pd Cu
2025-05-27 02:52:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097054796).
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 agm097054796
data_agm097054796
_cell_length_a 4.87809
_cell_length_b 4.86538
_cell_length_c 5.78576
_cell_angle_alpha 89.70609
_cell_angle_beta 115.17876
_cell_angle_gamma 119.95160
_cell_volume 103.84366
_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 0.69645 0.34926 0.04649 1.00000
Cu1 Cu 0.77340 0.88678 0.66045 1.00000
H1 H 0.96599 0.78005 0.35756 1.00000
H2 H 0.17141 0.39330 0.35795 1.00000
H3 H 0.57886 0.18646 0.35824 1.00000
H4 H 0.17277 0.25325 0.73853 1.00000
H5 H 0.82078 0.56562 0.73819 1.00000
H6 H 0.48407 0.91722 0.73868 1.00000
Pd1 Pd 0.03628 0.51797 0.55483 1.00000
Pd2 Pd 0.35892 0.17954 0.53747 1.00000
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