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Si2PbAu6

Alexandria ALEX

Alex-ID: agm005670128 · Space group: C2/c (#15)

Basic Information

Formula
Si2PbAu6
Alex-ID
agm005670128
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.13
ų
Cell a
5.6325
Å
Cell b
8.3748
Å
Cell c
8.3748
Å
α angle
69.77
°
β angle
79.34
°
γ angle
79.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2PbAu6
Si
4.00 · 22.2%
Pb
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-67.8055
eV
Raw total energy
-67.8055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
7.5875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3394_spg15

Decomposition

SiPbAu3 Au SiAu

Computed at

2023-07-09 14:08:37.593638

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: agm005670128).

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 agm005670128
data_agm005670128
_cell_length_a     5.63246
_cell_length_b     8.37483
_cell_length_c     8.37483
_cell_angle_alpha  69.76953
_cell_angle_beta   79.33863
_cell_angle_gamma  79.33863
_cell_volume       361.12772
_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
  Si1 Si 0.17233 0.67434 0.78252 1.00000
  Si2 Si 0.32767 0.21748 0.32566 1.00000
  Si3 Si 0.82767 0.32566 0.21748 1.00000
  Si4 Si 0.67233 0.78252 0.67434 1.00000
  Pb1 Pb 0.25000 0.16346 0.83654 1.00000
  Pb2 Pb 0.75000 0.83654 0.16346 1.00000
  Au1 Au 0.54366 0.50820 0.65919 1.00000
  Au2 Au 0.95634 0.34081 0.49180 1.00000
  Au3 Au 0.45634 0.49180 0.34081 1.00000
  Au4 Au 0.04366 0.65919 0.50820 1.00000
  Au5 Au 0.74228 0.03956 0.40981 1.00000
  Au6 Au 0.75772 0.59019 0.96044 1.00000
  Au7 Au 0.25772 0.96044 0.59019 1.00000
  Au8 Au 0.24228 0.40981 0.03956 1.00000
  Au9 Au 0.27247 0.76149 0.03113 1.00000
  Au10 Au 0.22753 0.96887 0.23851 1.00000
  Au11 Au 0.72753 0.23851 0.96887 1.00000
  Au12 Au 0.77247 0.03113 0.76149 1.00000
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