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LiSiAu

Alexandria ALEX

Alex-ID: agm003201792 · Space group: Imm2 (#44)

Basic Information

Formula
LiSiAu
Alex-ID
agm003201792
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
100.94
ų
Cell a
5.3398
Å
Cell b
5.3397
Å
Cell c
4.2517
Å
α angle
113.64
°
β angle
113.65
°
γ angle
74.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSiAu
Si
2.00 · 33.3%
Au
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.3852
eV/atom
Corrected total energy
-23.5394
eV
Raw total energy
-23.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
1.1376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Li5Si2Au5 Si

Computed at

2021-12-03 02:30:29.564858

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: agm003201792).

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 agm003201792
data_agm003201792
_cell_length_a     5.33978
_cell_length_b     5.33970
_cell_length_c     4.25168
_cell_angle_alpha  113.64420
_cell_angle_beta   113.64586
_cell_angle_gamma  74.62425
_cell_volume       100.93843
_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 0.88442 0.60945 0.38861 1.00000
  Si2 Si 0.51410 0.97982 0.38866 1.00000
  Au1 Au 0.10464 0.73106 0.06067 1.00000
  Au2 Au 0.63591 0.20001 0.06080 1.00000
  Li1 Li 0.48910 0.58523 0.67960 1.00000
  Li2 Li 0.06638 0.16036 0.75724 1.00000
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