Navigation

HEAS Data Platform · Materials Science Database

Li4Pb3Au2

Alexandria ALEX

Alex-ID: agm005636660 · Space group: C2/m (#12)

Basic Information

Formula
Li4Pb3Au2
Alex-ID
agm005636660
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.04
ų
Cell a
4.2793
Å
Cell b
5.0918
Å
Cell c
9.6846
Å
α angle
77.10
°
β angle
90.24
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pb3Au2
Li
4.00 · 44.4%
Pb
3.00 · 33.3%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2991
eV/atom
Corrected total energy
-28.0274
eV
Raw total energy
-28.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
2.3723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Li2PbAu Pb

Computed at

2023-06-27 09:56:28.718913

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: agm005636660).

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 agm005636660
data_agm005636660
_cell_length_a     4.27934
_cell_length_b     5.09184
_cell_length_c     9.68459
_cell_angle_alpha  77.09578
_cell_angle_beta   90.24432
_cell_angle_gamma  65.49046
_cell_volume       186.03971
_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 0.66733 0.66576 0.89887 1.00000
  Li2 Li 0.00401 0.98655 0.30292 1.00000
  Li3 Li 0.99599 0.01345 0.69708 1.00000
  Li4 Li 0.33267 0.33424 0.10113 1.00000
  Pb1 Pb 0.32888 0.34228 0.41545 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.67112 0.65772 0.58455 1.00000
  Au1 Au 0.31351 0.37400 0.80634 1.00000
  Au2 Au 0.68649 0.62600 0.19366 1.00000
Get direct link