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Li3(Si2Au)2

Alexandria ALEX

Alex-ID: agm005673605 · Space group: C2/m (#12)

Basic Information

Formula
Li3(Si2Au)2
Alex-ID
agm005673605
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.15
ų
Cell a
4.1787
Å
Cell b
5.3624
Å
Cell c
7.4682
Å
α angle
73.70
°
β angle
73.75
°
γ angle
67.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(Si2Au)2
Li
3.00 · 33.3%
Si
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.3052
eV/atom
Corrected total energy
-36.7350
eV
Raw total energy
-36.7350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Li2SiAu Li5Si2Au5 Si

Computed at

2023-06-27 09:20:05.035857

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: agm005673605).

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 agm005673605
data_agm005673605
_cell_length_a     4.17874
_cell_length_b     5.36243
_cell_length_c     7.46817
_cell_angle_alpha  73.70323
_cell_angle_beta   73.75352
_cell_angle_gamma  67.06845
_cell_volume       145.15475
_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
  Li1 Li 0.32203 0.71765 0.63829 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.67797 0.28235 0.36171 1.00000
  Si1 Si 0.24249 0.42375 0.09127 1.00000
  Si2 Si 0.75751 0.57625 0.90873 1.00000
  Si3 Si 0.01244 0.32986 0.64526 1.00000
  Si4 Si 0.98756 0.67014 0.35474 1.00000
  Au1 Au 0.39692 0.93933 0.26682 1.00000
  Au2 Au 0.60308 0.06067 0.73318 1.00000
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