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Li6Pb5Au

Alexandria ALEX

Alex-ID: agm006105035 · Space group: P2/m (#10)

Basic Information

Formula
Li6Pb5Au
Alex-ID
agm006105035
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.31
ų
Cell a
4.8580
Å
Cell b
7.2387
Å
Cell c
7.8041
Å
α angle
90.00
°
β angle
67.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Pb5Au
Pb
5.00 · 41.7%
Au
1.00 · 8.3%
Li
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.2871
eV/atom
Corrected total energy
-36.7473
eV
Raw total energy
-36.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Li2PbAu LiPb

Computed at

2023-09-17 10:14:30.228524

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: agm006105035).

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 agm006105035
data_agm006105035
_cell_length_a     4.85799
_cell_length_b     7.23870
_cell_length_c     7.80414
_cell_angle_alpha  89.99993
_cell_angle_beta   67.92095
_cell_angle_gamma  89.99999
_cell_volume       254.31131
_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
  Pb1 Pb 0.66636 0.50000 0.66541 1.00000
  Pb2 Pb 0.34471 0.00000 0.33940 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.65529 1.00000 0.66060 1.00000
  Pb5 Pb 0.33364 0.50000 0.33459 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.85487 0.76630 0.30884 1.00000
  Li2 Li 0.85487 0.23370 0.30884 1.00000
  Li3 Li 0.50000 0.21995 1.00000 1.00000
  Li4 Li 0.50000 0.78005 0.00000 1.00000
  Li5 Li 0.14513 0.76630 0.69116 1.00000
  Li6 Li 0.14513 0.23370 0.69116 1.00000
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