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Li4Pd2Pb3

Alexandria ALEX

Alex-ID: agm005643308 · Space group: C2/m (#12)

Basic Information

Formula
Li4Pd2Pb3
Alex-ID
agm005643308
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.82
ų
Cell a
4.5861
Å
Cell b
5.7217
Å
Cell c
7.8302
Å
α angle
117.62
°
β angle
107.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pd2Pb3
Li
4.00 · 44.4%
Pd
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.3482
eV/atom
Corrected total energy
-32.2998
eV
Raw total energy
-32.2998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
3.3536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

Li3(PdPb)2 LiPb

Computed at

2023-06-27 09:52:59.780320

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: agm005643308).

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 agm005643308
data_agm005643308
_cell_length_a     4.58615
_cell_length_b     5.72174
_cell_length_c     7.83016
_cell_angle_alpha  117.61966
_cell_angle_beta   107.02873
_cell_angle_gamma  90.00000
_cell_volume       171.82337
_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 0.42110 0.21643 0.84221 1.00000
  Li2 Li 0.21057 0.20774 0.42114 1.00000
  Li3 Li 0.57890 0.78357 0.15779 1.00000
  Li4 Li 0.78943 0.79226 0.57886 1.00000
  Pd1 Pd 0.62029 0.30915 0.24057 1.00000
  Pd2 Pd 0.37971 0.69085 0.75943 1.00000
  Pb1 Pb 0.16839 0.65538 0.33678 1.00000
  Pb2 Pb 0.83161 0.34462 0.66322 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
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