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Li4GaAu5

Alexandria ALEX

Alex-ID: agm077615978 · Space group: C2/m (#12)

Basic Information

Formula
Li4GaAu5
Alex-ID
agm077615978
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.78
ų
Cell a
7.6573
Å
Cell b
7.6573
Å
Cell c
5.4287
Å
α angle
63.79
°
β angle
116.21
°
γ angle
146.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4GaAu5
Li
4.00 · 40.0%
Ga
1.00 · 10.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5063
eV/atom
Corrected total energy
-32.1362
eV
Raw total energy
-32.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
2.3066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_288_spg12

Decomposition

Li4GaAu5

Computed at

2025-03-05 05:45:56

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: agm077615978).

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 agm077615978
data_agm077615978
_cell_length_a     7.65729
_cell_length_b     7.65729
_cell_length_c     5.42873
_cell_angle_alpha  63.78915
_cell_angle_beta   116.21085
_cell_angle_gamma  146.52556
_cell_volume       155.77946
_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 0.89887 0.10113 0.68634 1.00000
  Li2 Li 0.10113 0.89887 0.31366 1.00000
  Li3 Li 0.29874 0.70126 0.89697 1.00000
  Li4 Li 0.70126 0.29874 0.10303 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.89939 0.10061 0.18459 1.00000
  Au2 Au 0.10061 0.89939 0.81541 1.00000
  Au3 Au 0.29638 0.70362 0.39379 1.00000
  Au4 Au 0.70362 0.29638 0.60621 1.00000
  Au5 Au 0.50000 0.50000 0.00000 1.00000
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