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LaSi2Au3

Alexandria ALEX

Alex-ID: agm005669704 · Space group: C2/m (#12)

Basic Information

Formula
LaSi2Au3
Alex-ID
agm005669704
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.85
ų
Cell a
4.3455
Å
Cell b
8.6719
Å
Cell c
8.2888
Å
α angle
53.29
°
β angle
74.80
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSi2Au3
La
2.00 · 16.7%
Si
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.5295
eV/atom
Corrected total energy
-57.5650
eV
Raw total energy
-57.5650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
5.2102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

La(SiAu2)2 La(SiAu)2

Computed at

2023-08-24 23:29:04.634829

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: agm005669704).

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 agm005669704
data_agm005669704
_cell_length_a     4.34551
_cell_length_b     8.67195
_cell_length_c     8.28879
_cell_angle_alpha  53.28547
_cell_angle_beta   74.80341
_cell_angle_gamma  75.48995
_cell_volume       239.85117
_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
  La1 La 0.84866 0.07359 0.22909 1.00000
  La2 La 0.15134 0.92641 0.77091 1.00000
  Si1 Si 0.48617 0.16423 0.86343 1.00000
  Si2 Si 0.51383 0.83577 0.13657 1.00000
  Si3 Si 0.81151 0.68647 0.69051 1.00000
  Si4 Si 0.18849 0.31353 0.30949 1.00000
  Au1 Au 0.31759 0.41275 0.95208 1.00000
  Au2 Au 0.95916 0.35941 0.72226 1.00000
  Au3 Au 0.61682 0.27253 0.49383 1.00000
  Au4 Au 0.38318 0.72747 0.50617 1.00000
  Au5 Au 0.04084 0.64059 0.27774 1.00000
  Au6 Au 0.68241 0.58725 0.04792 1.00000
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