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Li5(AlAu6)2

Alexandria ALEX

Alex-ID: agm003370797 · Space group: C2/m (#12)

Basic Information

Formula
Li5(AlAu6)2
Alex-ID
agm003370797
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.63
ų
Cell a
5.5714
Å
Cell b
8.4043
Å
Cell c
8.6077
Å
α angle
111.05
°
β angle
90.00
°
γ angle
109.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(AlAu6)2
Li
5.00 · 26.3%
Al
2.00 · 10.5%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-0.2815
eV/atom
Corrected total energy
-61.7372
eV
Raw total energy
-61.7372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_139_spg12

Decomposition

LiAu2 Li2AlAu5

Computed at

2022-02-07 02:26:30.842783

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: agm003370797).

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 agm003370797
data_agm003370797
_cell_length_a     5.57141
_cell_length_b     8.40426
_cell_length_c     8.60772
_cell_angle_alpha  111.04865
_cell_angle_beta   90.00000
_cell_angle_gamma  109.35761
_cell_volume       351.62814
_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 0.29313 0.58627 0.61998 1.00000
  Li2 Li 0.35103 0.70206 0.16036 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.64897 0.29794 0.83964 1.00000
  Li5 Li 0.70687 0.41373 0.38002 1.00000
  Al1 Al 0.74540 0.00000 1.00000 1.00000
  Al2 Al 0.25460 1.00000 0.00000 1.00000
  Au1 Au 0.08482 0.16964 0.26417 1.00000
  Au2 Au 0.05399 0.61066 0.89315 1.00000
  Au3 Au 0.55666 0.61066 0.89315 1.00000
  Au4 Au 0.10612 0.70743 0.42032 1.00000
  Au5 Au 0.60131 0.70743 0.42032 1.00000
  Au6 Au 0.47492 0.94984 0.72727 1.00000
  Au7 Au 0.52508 0.05016 0.27273 1.00000
  Au8 Au 0.89388 0.29257 0.57968 1.00000
  Au9 Au 0.39869 0.29257 0.57968 1.00000
  Au10 Au 0.94601 0.38934 0.10685 1.00000
  Au11 Au 0.44334 0.38934 0.10685 1.00000
  Au12 Au 0.91518 0.83036 0.73583 1.00000
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