LiZr(H3Pd)2
Alexandria ALEXAlex-ID: agm007454418 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_120_spg15
ZrH3Pd LiH3Pd
2024-08-07 21:57:36.494542
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007454418).
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 agm007454418
data_agm007454418
_cell_length_a 5.78442
_cell_length_b 5.78442
_cell_length_c 5.54124
_cell_angle_alpha 78.26966
_cell_angle_beta 78.26966
_cell_angle_gamma 99.77384
_cell_volume 173.38110
_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 0.41987 0.58013 0.25000 1.00000
Li2 Li 0.58013 0.41987 0.75000 1.00000
Zr1 Zr 0.82049 0.17951 0.25000 1.00000
Zr2 Zr 0.17951 0.82049 0.75000 1.00000
H1 H 0.45659 0.90057 0.38240 1.00000
H2 H 0.09943 0.54341 0.11760 1.00000
H3 H 0.54341 0.09943 0.61760 1.00000
H4 H 0.90057 0.45659 0.88240 1.00000
H5 H 0.16125 0.16258 0.45488 1.00000
H6 H 0.83742 0.83875 0.04512 1.00000
H7 H 0.83875 0.83742 0.54512 1.00000
H8 H 0.16258 0.16125 0.95488 1.00000
H9 H 0.55691 0.31502 0.10627 1.00000
H10 H 0.68498 0.44309 0.39373 1.00000
H11 H 0.44309 0.68498 0.89373 1.00000
H12 H 0.31502 0.55691 0.60627 1.00000
Pd1 Pd 0.06431 0.31716 0.68030 1.00000
Pd2 Pd 0.68284 0.93569 0.81970 1.00000
Pd3 Pd 0.93569 0.68284 0.31970 1.00000
Pd4 Pd 0.31716 0.06431 0.18030 1.00000
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