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Li5(GaAu)3

Alexandria ALEX

Alex-ID: agm005683863 · Space group: P-62m (#189)

Basic Information

Formula
Li5(GaAu)3
Alex-ID
agm005683863
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
201.56
ų
Cell a
2.9149
Å
Cell b
8.9356
Å
Cell c
8.9356
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(GaAu)3
Li
5.00 · 45.5%
Ga
3.00 · 27.3%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-31.4914
eV
Raw total energy
-31.4914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

LiGaAu Li2GaAu

Computed at

2023-06-23 00:47:48.124457

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: agm005683863).

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 agm005683863
data_agm005683863
_cell_length_a     2.91487
_cell_length_b     8.93561
_cell_length_c     8.93561
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.55696
_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 0.50000 0.66667 0.33333 1.00000
  Li2 Li 0.50000 0.33333 0.66667 1.00000
  Li3 Li 0.50000 0.34106 0.00000 1.00000
  Li4 Li 0.50000 0.65894 0.65894 1.00000
  Li5 Li 0.50000 0.00000 0.34106 1.00000
  Ga1 Ga 0.50000 0.83235 0.00000 1.00000
  Ga2 Ga 0.50000 0.16765 0.16765 1.00000
  Ga3 Ga 0.50000 0.00000 0.83235 1.00000
  Au1 Au 0.00000 0.58613 1.00000 1.00000
  Au2 Au 0.00000 1.00000 0.58613 1.00000
  Au3 Au 0.00000 0.41387 0.41387 1.00000
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