Navigation

HEAS Data Platform · Materials Science Database

Li2(PdPb)3

Alexandria ALEX

Alex-ID: agm005576993 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Li2(PdPb)3
Alex-ID
agm005576993
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
321.97
ų
Cell a
5.5250
Å
Cell b
8.2031
Å
Cell c
8.2031
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(PdPb)3
Li
4.00 · 25.0%
Pd
6.00 · 37.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.3452
eV/atom
Corrected total energy
-66.5859
eV
Raw total energy
-66.5859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
6.5835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

LiPdPb PdPb2 LiPd2Pb

Computed at

2023-06-05 21:42:55.965638

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005576993).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005576993
data_agm005576993
_cell_length_a     5.52496
_cell_length_b     8.20314
_cell_length_c     8.20314
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.97337
_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 0.33333 0.66667 1.00000
  Li2 Li 0.50000 0.66667 0.33333 1.00000
  Li3 Li 0.00000 0.66667 0.33333 1.00000
  Li4 Li 0.50000 0.33333 0.66667 1.00000
  Pd1 Pd 0.75000 0.60931 1.00000 1.00000
  Pd2 Pd 0.75000 0.39069 0.39069 1.00000
  Pd3 Pd 0.75000 0.00000 0.60931 1.00000
  Pd4 Pd 0.25000 0.39069 0.00000 1.00000
  Pd5 Pd 0.25000 0.60931 0.60931 1.00000
  Pd6 Pd 0.25000 0.00000 0.39069 1.00000
  Pb1 Pb 0.75000 0.27508 1.00000 1.00000
  Pb2 Pb 0.75000 0.72492 0.72492 1.00000
  Pb3 Pb 0.75000 0.00000 0.27508 1.00000
  Pb4 Pb 0.25000 0.72492 0.00000 1.00000
  Pb5 Pb 0.25000 0.27508 0.27508 1.00000
  Pb6 Pb 0.25000 0.00000 0.72492 1.00000
Get direct link