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LiSi3(PbAu6)2

Alexandria ALEX

Alex-ID: agm004496366 · Space group: R-3m (#166)

Basic Information

Formula
LiSi3(PbAu6)2
Alex-ID
agm004496366
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
394.09
ų
Cell a
7.6504
Å
Cell b
7.6504
Å
Cell c
7.6504
Å
α angle
72.10
°
β angle
72.10
°
γ angle
72.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSi3(PbAu6)2
Li
1.00 · 5.6%
Si
3.00 · 16.7%
Pb
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-64.7018
eV
Raw total energy
-64.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

SiPbAu3 LiSiAu3 Au

Computed at

2022-06-20 09:17:57.583877

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: agm004496366).

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 agm004496366
data_agm004496366
_cell_length_a     7.65036
_cell_length_b     7.65036
_cell_length_c     7.65036
_cell_angle_alpha  72.09866
_cell_angle_beta   72.09866
_cell_angle_gamma  72.09866
_cell_volume       394.08929
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.60040 0.60040 0.60040 1.00000
  Pb2 Pb 0.39960 0.39960 0.39960 1.00000
  Au1 Au 0.30007 0.30007 0.85029 1.00000
  Au2 Au 0.84939 0.84939 0.37134 1.00000
  Au3 Au 0.37134 0.84939 0.84939 1.00000
  Au4 Au 0.85029 0.30007 0.30007 1.00000
  Au5 Au 0.84939 0.37134 0.84939 1.00000
  Au6 Au 0.30007 0.85029 0.30007 1.00000
  Au7 Au 0.69993 0.69993 0.14971 1.00000
  Au8 Au 0.15061 0.15061 0.62866 1.00000
  Au9 Au 0.62866 0.15061 0.15061 1.00000
  Au10 Au 0.14971 0.69993 0.69993 1.00000
  Au11 Au 0.15061 0.62866 0.15061 1.00000
  Au12 Au 0.69993 0.14971 0.69993 1.00000
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