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Si2(PbAu2)3

Alexandria ALEX

Alex-ID: agm005609478 · Space group: I4/mmm (#139)

Basic Information

Formula
Si2(PbAu2)3
Alex-ID
agm005609478
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.54
ų
Cell a
4.5106
Å
Cell b
4.5106
Å
Cell c
12.2929
Å
α angle
100.57
°
β angle
100.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2(PbAu2)3
Si
2.00 · 18.2%
Pb
3.00 · 27.3%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.0448
eV/atom
Corrected total energy
-42.1276
eV
Raw total energy
-42.1276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
3.7021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

SiPbAu3 PbAu Si

Computed at

2023-06-12 22:57:01.790531

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: agm005609478).

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 agm005609478
data_agm005609478
_cell_length_a     4.51061
_cell_length_b     4.51061
_cell_length_c     12.29288
_cell_angle_alpha  100.57162
_cell_angle_beta   100.57162
_cell_angle_gamma  90.00000
_cell_volume       241.54106
_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 0.44871 0.44871 0.89743 1.00000
  Si2 Si 0.55129 0.55129 0.10257 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.79980 0.79980 0.59960 1.00000
  Pb3 Pb 0.20020 0.20020 0.40040 1.00000
  Au1 Au 0.59696 0.09696 0.19392 1.00000
  Au2 Au 0.09696 0.59696 0.19392 1.00000
  Au3 Au 0.40304 0.90304 0.80608 1.00000
  Au4 Au 0.90304 0.40304 0.80608 1.00000
  Au5 Au 0.67843 0.67843 0.35686 1.00000
  Au6 Au 0.32157 0.32157 0.64314 1.00000
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