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Li2GaAu3

Alexandria ALEX

Alex-ID: agm005716630 · Space group: Cmmm (#65)

Basic Information

Formula
Li2GaAu3
Alex-ID
agm005716630
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
95.75
ų
Cell a
3.4865
Å
Cell b
4.2648
Å
Cell c
6.7834
Å
α angle
108.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GaAu3
Li
2.00 · 33.3%
Ga
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.4603
eV/atom
Corrected total energy
-19.4506
eV
Raw total energy
-19.4506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1265
eV
DOS at Fermi level
1.4893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

LiGaAu2 Li4GaAu5

Computed at

2023-08-22 07:14:20.448428

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: agm005716630).

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 agm005716630
data_agm005716630
_cell_length_a     3.48654
_cell_length_b     4.26484
_cell_length_c     6.78340
_cell_angle_alpha  108.32202
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.75247
_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 0.00000 0.33352 0.66705 1.00000
  Li2 Li 0.00000 0.66648 0.33295 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.82937 0.65875 1.00000
  Au3 Au 0.50000 0.17063 0.34125 1.00000
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