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LiGa2Au3

Alexandria ALEX

Alex-ID: agm005716636 · Space group: Imma (#74)

Basic Information

Formula
LiGa2Au3
Alex-ID
agm005716636
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
206.45
ų
Cell a
4.4874
Å
Cell b
8.7136
Å
Cell c
8.7136
Å
α angle
130.10
°
β angle
104.92
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa2Au3
Li
2.00 · 16.7%
Ga
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.3287
eV/atom
Corrected total energy
-39.5534
eV
Raw total energy
-39.5534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
3.2844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

GaAu LiGaAu2

Computed at

2023-08-22 11:04:27.106924

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: agm005716636).

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 agm005716636
data_agm005716636
_cell_length_a     4.48735
_cell_length_b     8.71364
_cell_length_c     8.71364
_cell_angle_alpha  130.09579
_cell_angle_beta   104.92210
_cell_angle_gamma  104.92209
_cell_volume       206.44628
_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 0.25000 0.40955 0.59045 1.00000
  Li2 Li 0.75000 0.59045 0.40955 1.00000
  Ga1 Ga 0.25000 0.10068 0.89932 1.00000
  Ga2 Ga 0.25000 0.70651 0.29349 1.00000
  Ga3 Ga 0.75000 0.89932 0.10068 1.00000
  Ga4 Ga 0.75000 0.29349 0.70651 1.00000
  Au1 Au 0.50035 0.81232 0.68843 1.00000
  Au2 Au 0.00035 0.68843 0.81232 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.49965 0.18768 0.31157 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.99965 0.31157 0.18768 1.00000
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