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Li2Pb

Alexandria ALEX

Alex-ID: agm005449725 · Space group: I4/mcm (#140)

Basic Information

Formula
Li2Pb
Alex-ID
agm005449725
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
143.47
ų
Cell a
5.7148
Å
Cell b
5.7148
Å
Cell c
5.7148
Å
α angle
108.25
°
β angle
108.25
°
γ angle
111.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pb
Li
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.1804
eV/atom
Corrected total energy
-16.1543
eV
Raw total energy
-16.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.0227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

Li2Pb

Computed at

2023-03-21 09:29:31.364163

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: agm005449725).

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 agm005449725
data_agm005449725
_cell_length_a     5.71480
_cell_length_b     5.71480
_cell_length_c     5.71480
_cell_angle_alpha  108.25097
_cell_angle_beta   108.25097
_cell_angle_gamma  111.94029
_cell_volume       143.47365
_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 0.82356 0.32356 0.14711 1.00000
  Li2 Li 0.17644 0.67644 0.85289 1.00000
  Li3 Li 0.32356 0.17644 0.50000 1.00000
  Li4 Li 0.67644 0.82356 0.50000 1.00000
  Pb1 Pb 0.25000 0.25000 0.00000 1.00000
  Pb2 Pb 0.75000 0.75000 0.00000 1.00000
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