LiPPd2
Alexandria ALEXAlex-ID: agm005698602 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
LiPPd2
2023-07-12 06:02:18.991568
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698602).
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 agm005698602
data_agm005698602
_cell_length_a 5.11860
_cell_length_b 6.98032
_cell_length_c 13.41787
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 479.41354
_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 0.47401 0.25000 0.13166 1.00000
Li2 Li 0.97401 0.75000 0.36834 1.00000
Li3 Li 0.52599 0.75000 0.86834 1.00000
Li4 Li 0.02599 0.25000 0.63166 1.00000
Li5 Li 0.79815 0.25000 0.38505 1.00000
Li6 Li 0.29815 0.75000 0.11495 1.00000
Li7 Li 0.20185 0.75000 0.61495 1.00000
Li8 Li 0.70185 0.25000 0.88505 1.00000
P1 P 0.29413 0.25000 0.31325 1.00000
P2 P 0.79413 0.75000 0.18675 1.00000
P3 P 0.70587 0.75000 0.68675 1.00000
P4 P 0.20587 0.25000 0.81325 1.00000
P5 P 0.96079 0.25000 0.06439 1.00000
P6 P 0.46079 0.75000 0.43561 1.00000
P7 P 0.03921 0.75000 0.93561 1.00000
P8 P 0.53921 0.25000 0.56439 1.00000
Pd1 Pd 0.02067 0.05146 0.21138 1.00000
Pd2 Pd 0.52067 0.94854 0.28862 1.00000
Pd3 Pd 0.97933 0.55146 0.78862 1.00000
Pd4 Pd 0.47933 0.44854 0.71138 1.00000
Pd5 Pd 0.97933 0.94854 0.78862 1.00000
Pd6 Pd 0.47933 0.05146 0.71138 1.00000
Pd7 Pd 0.02067 0.44854 0.21138 1.00000
Pd8 Pd 0.52067 0.55146 0.28862 1.00000
Pd9 Pd 0.75071 0.55073 0.03883 1.00000
Pd10 Pd 0.25071 0.44927 0.46117 1.00000
Pd11 Pd 0.24929 0.05073 0.96117 1.00000
Pd12 Pd 0.74929 0.94927 0.53883 1.00000
Pd13 Pd 0.24929 0.44927 0.96117 1.00000
Pd14 Pd 0.74929 0.55073 0.53883 1.00000
Pd15 Pd 0.75071 0.94927 0.03883 1.00000
Pd16 Pd 0.25071 0.05073 0.46117 1.00000
