Navigation

HEAS Data Platform · Materials Science Database

Li5(Pd6Pb)2

Alexandria ALEX

Alex-ID: agm005681545 · Space group: C2/m (#12)

Basic Information

Formula
Li5(Pd6Pb)2
Alex-ID
agm005681545
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.60
ų
Cell a
5.0932
Å
Cell b
8.2285
Å
Cell c
8.2285
Å
α angle
64.69
°
β angle
78.28
°
γ angle
78.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(Pd6Pb)2
Li
5.00 · 26.3%
Pd
12.00 · 63.2%
Pb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.3181
eV/atom
Corrected total energy
-85.3430
eV
Raw total energy
-85.3430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_200_spg12

Decomposition

Li3Pd5 LiPd Pd3Pb

Computed at

2023-06-25 22:43:29.955338

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: agm005681545).

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 agm005681545
data_agm005681545
_cell_length_a     5.09320
_cell_length_b     8.22845
_cell_length_c     8.22845
_cell_angle_alpha  64.68851
_cell_angle_beta   78.28062
_cell_angle_gamma  78.28062
_cell_volume       302.59735
_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 0.86949 0.35074 0.35074 1.00000
  Li2 Li 0.53237 0.22056 0.22056 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.46763 0.77944 0.77944 1.00000
  Li5 Li 0.13051 0.64926 0.64926 1.00000
  Pd1 Pd 0.07378 0.15553 0.15553 1.00000
  Pd2 Pd 0.20513 0.07308 0.52446 1.00000
  Pd3 Pd 0.20513 0.52446 0.07308 1.00000
  Pd4 Pd 0.60669 0.15143 0.64521 1.00000
  Pd5 Pd 0.60669 0.64521 0.15143 1.00000
  Pd6 Pd 0.71652 0.55271 0.55271 1.00000
  Pd7 Pd 0.28348 0.44729 0.44729 1.00000
  Pd8 Pd 0.39331 0.84857 0.35479 1.00000
  Pd9 Pd 0.39331 0.35479 0.84857 1.00000
  Pd10 Pd 0.79487 0.92692 0.47554 1.00000
  Pd11 Pd 0.79487 0.47554 0.92692 1.00000
  Pd12 Pd 0.92622 0.84447 0.84447 1.00000
  Pb1 Pb 0.00000 0.78839 0.21161 1.00000
  Pb2 Pb 1.00000 0.21161 0.78839 1.00000
Get direct link