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Li3AlAu3

Alexandria ALEX

Alex-ID: agm003545249 · Space group: C2/m (#12)

Basic Information

Formula
Li3AlAu3
Alex-ID
agm003545249
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.53
ų
Cell a
5.7258
Å
Cell b
5.7258
Å
Cell c
7.4151
Å
α angle
91.73
°
β angle
91.73
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AlAu3
Li
6.00 · 42.9%
Al
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.3985
eV/atom
Corrected total energy
-44.2177
eV
Raw total energy
-44.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1061
eV
DOS at Fermi level
2.8873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Li3Al2Au3 LiAu

Computed at

2022-03-25 10:51:04.564794

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: agm003545249).

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 agm003545249
data_agm003545249
_cell_length_a     5.72579
_cell_length_b     5.72579
_cell_length_c     7.41509
_cell_angle_alpha  91.72778
_cell_angle_beta   91.72778
_cell_angle_gamma  104.06389
_cell_volume       235.53113
_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 0.61494 0.61494 0.35282 1.00000
  Li2 Li 0.14917 0.85083 0.50000 1.00000
  Li3 Li 0.85083 0.14917 0.50000 1.00000
  Li4 Li 0.23823 0.76177 0.00000 1.00000
  Li5 Li 0.76177 0.23823 0.00000 1.00000
  Li6 Li 0.38506 0.38506 0.64718 1.00000
  Al1 Al 0.68873 0.68873 0.94636 1.00000
  Al2 Al 0.31127 0.31127 0.05364 1.00000
  Au1 Au 0.95198 0.95198 0.19758 1.00000
  Au2 Au 0.92855 0.51839 0.70811 1.00000
  Au3 Au 0.51839 0.92855 0.70811 1.00000
  Au4 Au 0.07145 0.48161 0.29189 1.00000
  Au5 Au 0.48161 0.07145 0.29189 1.00000
  Au6 Au 0.04802 0.04802 0.80242 1.00000
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