LiY2H8Pd
Alexandria ALEXAlex-ID: agm098625286 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_393_spg10
LiH2Pd YH3
2025-05-27 07:45:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098625286).
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 agm098625286
data_agm098625286
_cell_length_a 4.27871
_cell_length_b 4.71762
_cell_length_c 6.20482
_cell_angle_alpha 90.17552
_cell_angle_beta 88.31694
_cell_angle_gamma 65.31050
_cell_volume 113.73160
_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 0.89171 0.07129 0.61377 1.00000
Y1 Y 0.21478 0.44070 0.85009 1.00000
Y2 Y 0.57482 0.70546 0.37027 1.00000
H1 H 0.16463 0.20499 0.23779 1.00000
H2 H 0.09523 0.65940 0.53393 1.00000
H3 H 0.13028 0.70174 0.16981 1.00000
H4 H 0.68617 0.48154 0.68222 1.00000
H5 H 0.63148 0.17360 0.36595 1.00000
H6 H 0.31683 0.04648 0.63159 1.00000
H7 H 0.72196 0.96021 0.90154 1.00000
H8 H 0.67742 0.46753 0.03258 1.00000
Pd1 Pd 0.89470 0.08704 0.11046 1.00000
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