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Li5Pd2Pb5

Alexandria ALEX

Alex-ID: agm005661201 · Space group: C2/m (#12)

Basic Information

Formula
Li5Pd2Pb5
Alex-ID
agm005661201
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.12
ų
Cell a
4.4900
Å
Cell b
7.7705
Å
Cell c
8.0108
Å
α angle
74.10
°
β angle
73.73
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Pd2Pb5
Li
5.00 · 41.7%
Pd
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.2826
eV/atom
Corrected total energy
-41.8881
eV
Raw total energy
-41.8881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Li3(PdPb)2 Pb LiPb

Computed at

2023-06-19 02:59:22.981657

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: agm005661201).

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 agm005661201
data_agm005661201
_cell_length_a     4.48998
_cell_length_b     7.77051
_cell_length_c     8.01077
_cell_angle_alpha  74.09793
_cell_angle_beta   73.72508
_cell_angle_gamma  73.20718
_cell_volume       251.12073
_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 0.92590 0.76466 0.38354 1.00000
  Li2 Li 0.25281 0.74181 0.75256 1.00000
  Li3 Li 0.74719 0.25819 0.24744 1.00000
  Li4 Li 0.07410 0.23534 0.61646 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.86106 0.55113 0.72674 1.00000
  Pd2 Pd 0.13894 0.44887 0.27326 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.36787 0.33121 0.93306 1.00000
  Pb3 Pb 0.33064 0.01833 0.32038 1.00000
  Pb4 Pb 0.66936 0.98167 0.67962 1.00000
  Pb5 Pb 0.63213 0.66879 0.06694 1.00000
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