BaLi3Pd2
Alexandria ALEXAlex-ID: agm005704418 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1_spg191
Ba2Pd Li2Pd
2023-08-22 09:19:50.107690
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704418).
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 agm005704418
data_agm005704418
_cell_length_a 4.22703
_cell_length_b 5.82009
_cell_length_c 5.82119
_cell_angle_alpha 119.99472
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 124.03106
_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
Ba1 Ba 0.00000 0.00124 0.00000 1.00000
Li1 Li 0.50000 0.00124 0.49998 1.00000
Li2 Li 0.50000 0.50126 0.50002 1.00000
Li3 Li 0.50000 0.50127 0.00000 1.00000
Pd1 Pd 0.00000 0.33450 0.66651 1.00000
Pd2 Pd 0.00000 0.66798 0.33352 1.00000
