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Si3Pb3Au8

Alexandria ALEX

Alex-ID: agm005686143 · Space group: C2/m (#12)

Basic Information

Formula
Si3Pb3Au8
Alex-ID
agm005686143
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.62
ų
Cell a
4.3601
Å
Cell b
8.6375
Å
Cell c
9.3024
Å
α angle
62.80
°
β angle
76.45
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Pb3Au8
Si
3.00 · 21.4%
Pb
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.0273
eV/atom
Corrected total energy
-53.9950
eV
Raw total energy
-53.9950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
5.3763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

SiPbAu3 PbAu Si

Computed at

2023-06-29 11:44:24.919256

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: agm005686143).

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 agm005686143
data_agm005686143
_cell_length_a     4.36007
_cell_length_b     8.63755
_cell_length_c     9.30237
_cell_angle_alpha  62.80350
_cell_angle_beta   76.44655
_cell_angle_gamma  75.38100
_cell_volume       298.61502
_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 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.67532 0.64121 0.00815 1.00000
  Si3 Si 0.32468 0.35879 0.99185 1.00000
  Pb1 Pb 0.29191 0.79943 0.61674 1.00000
  Pb2 Pb 0.70809 0.20057 0.38326 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.10097 0.17298 0.62508 1.00000
  Au2 Au 0.89903 0.82702 0.37492 1.00000
  Au3 Au 0.84811 0.45610 0.84768 1.00000
  Au4 Au 0.15189 0.54390 0.15232 1.00000
  Au5 Au 0.53295 0.61471 0.31938 1.00000
  Au6 Au 0.46705 0.38529 0.68062 1.00000
  Au7 Au 0.36570 0.06128 0.20731 1.00000
  Au8 Au 0.63430 0.93872 0.79269 1.00000
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