LiPd5O6
Alexandria ALEXAlex-ID: agm005233390 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_87_spg12
Li2PdO3 PdO
2023-04-21 16:02:12.284743
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233390).
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 agm005233390
data_agm005233390
_cell_length_a 5.37362
_cell_length_b 5.37362
_cell_length_c 6.22971
_cell_angle_alpha 72.80219
_cell_angle_beta 72.80219
_cell_angle_gamma 111.97446
_cell_volume 141.61087
_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 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.33530 0.66470 0.50000 1.00000
Pd3 Pd 0.66470 0.33530 0.50000 1.00000
Pd4 Pd 0.16518 0.83482 0.00000 1.00000
Pd5 Pd 0.83482 0.16518 0.00000 1.00000
O1 O 0.14588 0.14588 0.72834 1.00000
O2 O 0.85412 0.85412 0.27166 1.00000
O3 O 0.48678 0.82425 0.72581 1.00000
O4 O 0.51322 0.17575 0.27419 1.00000
O5 O 0.17575 0.51322 0.27419 1.00000
O6 O 0.82425 0.48678 0.72581 1.00000
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