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Li2Ga6Au

Alexandria ALEX

Alex-ID: agm005674879 · Space group: P-1 (#2)

Basic Information

Formula
Li2Ga6Au
Alex-ID
agm005674879
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.71
ų
Cell a
4.1723
Å
Cell b
6.5473
Å
Cell c
6.6589
Å
α angle
111.33
°
β angle
113.41
°
γ angle
86.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga6Au
Li
2.00 · 22.2%
Ga
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-27.1540
eV
Raw total energy
-27.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Li2Ga7 Li3(Ga2Au)2 Ga2Au

Computed at

2023-07-08 12:00:21.260947

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: agm005674879).

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 agm005674879
data_agm005674879
_cell_length_a     4.17228
_cell_length_b     6.54727
_cell_length_c     6.65887
_cell_angle_alpha  111.32625
_cell_angle_beta   113.40583
_cell_angle_gamma  86.64458
_cell_volume       154.71419
_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 0.94972 0.17237 0.88555 1.00000
  Li2 Li 0.05028 0.82763 0.11445 1.00000
  Ga1 Ga 0.37452 0.81853 0.77678 1.00000
  Ga2 Ga 0.62548 0.18147 0.22322 1.00000
  Ga3 Ga 0.72241 0.83289 0.44680 1.00000
  Ga4 Ga 0.17076 0.50004 0.31508 1.00000
  Ga5 Ga 0.27759 0.16711 0.55320 1.00000
  Ga6 Ga 0.82924 0.49996 0.68492 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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