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AlSiPbAu4

Alexandria ALEX

Alex-ID: agm005052012 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AlSiPbAu4
Alex-ID
agm005052012
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
284.73
ų
Cell a
5.7299
Å
Cell b
6.1081
Å
Cell c
8.5848
Å
α angle
90.00
°
β angle
108.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSiPbAu4
Al
2.00 · 14.3%
Si
2.00 · 14.3%
Pb
2.00 · 14.3%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-53.0642
eV
Raw total energy
-53.0642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_524_spg11

Decomposition

SiPbAu3 Al3Au8 Si PbAu

Computed at

2022-07-15 07:44:57.301771

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: agm005052012).

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 agm005052012
data_agm005052012
_cell_length_a     5.72988
_cell_length_b     6.10807
_cell_length_c     8.58475
_cell_angle_alpha  90.00000
_cell_angle_beta   108.62018
_cell_angle_gamma  90.00000
_cell_volume       284.72674
_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
  Al1 Al 0.87125 0.75000 0.51556 1.00000
  Al2 Al 0.12875 0.25000 0.48444 1.00000
  Si1 Si 0.16186 0.75000 0.27934 1.00000
  Si2 Si 0.83814 0.25000 0.72066 1.00000
  Pb1 Pb 0.77261 0.75000 0.90158 1.00000
  Pb2 Pb 0.22739 0.25000 0.09842 1.00000
  Au1 Au 0.18592 0.50979 0.74309 1.00000
  Au2 Au 0.81408 0.00979 0.25691 1.00000
  Au3 Au 0.81408 0.49021 0.25691 1.00000
  Au4 Au 0.18592 0.99021 0.74309 1.00000
  Au5 Au 0.35940 0.75000 0.06419 1.00000
  Au6 Au 0.64060 0.25000 0.93581 1.00000
  Au7 Au 0.45448 0.75000 0.55633 1.00000
  Au8 Au 0.54552 0.25000 0.44367 1.00000
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