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Li2PbAu3

Alexandria ALEX

Alex-ID: agm017409635 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li2PbAu3
Alex-ID
agm017409635
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
226.65
ų
Cell a
4.5358
Å
Cell b
4.5358
Å
Cell c
12.7209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PbAu3
Li
4.00 · 33.3%
Pb
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.3533
eV/atom
Corrected total energy
-38.9757
eV
Raw total energy
-38.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4598_spg15

Decomposition

Li3Au5 Pb2Au LiAu

Computed at

2025-04-14 02:30:18

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: agm017409635).

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 agm017409635
data_agm017409635
_cell_length_a     4.53580
_cell_length_b     4.53580
_cell_length_c     12.72091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.65075
_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 0.66667 0.33333 0.42210 1.00000
  Li2 Li 0.33333 0.66667 0.57790 1.00000
  Li3 Li 0.33333 0.66667 0.92210 1.00000
  Li4 Li 0.66667 0.33333 0.07790 1.00000
  Pb1 Pb 0.00000 0.00000 0.25000 1.00000
  Pb2 Pb 0.00000 0.00000 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.66667 0.33333 0.62920 1.00000
  Au4 Au 0.33333 0.66667 0.12920 1.00000
  Au5 Au 0.66667 0.33333 0.87080 1.00000
  Au6 Au 0.33333 0.66667 0.37080 1.00000
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