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Li2Ga2Au5

Alexandria ALEX

Alex-ID: agm005565751 · Space group: Cmce (#64)

Basic Information

Formula
Li2Ga2Au5
Alex-ID
agm005565751
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
317.13
ų
Cell a
5.5558
Å
Cell b
7.8896
Å
Cell c
8.2405
Å
α angle
118.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga2Au5
Li
4.00 · 22.2%
Ga
4.00 · 22.2%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.2866
eV/atom
Corrected total energy
-57.7044
eV
Raw total energy
-57.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_726_spg64

Decomposition

LiGaAu2 GaAu2 Li2GaAu5

Computed at

2023-06-02 23:06:50.575518

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: agm005565751).

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 agm005565751
data_agm005565751
_cell_length_a     5.55576
_cell_length_b     7.88963
_cell_length_c     8.24048
_cell_angle_alpha  118.60130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.12737
_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 0.24434 0.48867 1.00000
  Li2 Li 0.50000 0.74434 0.48867 1.00000
  Li3 Li 0.00000 0.75566 0.51133 1.00000
  Li4 Li 0.50000 0.25566 0.51133 1.00000
  Ga1 Ga 0.52930 0.84194 0.00000 1.00000
  Ga2 Ga 0.47070 0.15806 1.00000 1.00000
  Ga3 Ga 0.02930 0.65806 1.00000 1.00000
  Ga4 Ga 0.97070 0.34194 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.76379 0.90091 0.30479 1.00000
  Au4 Au 0.23621 0.40389 0.30479 1.00000
  Au5 Au 0.26379 0.90389 0.30479 1.00000
  Au6 Au 0.73621 0.40091 0.30479 1.00000
  Au7 Au 0.23621 0.09909 0.69521 1.00000
  Au8 Au 0.76379 0.59611 0.69521 1.00000
  Au9 Au 0.73621 0.09611 0.69521 1.00000
  Au10 Au 0.26379 0.59909 0.69521 1.00000
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