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Li4AgAu3

Alexandria ALEX

Alex-ID: agm005941372 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li4AgAu3
Alex-ID
agm005941372
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.34
ų
Cell a
4.4244
Å
Cell b
4.4244
Å
Cell c
7.7109
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AgAu3
Au
3.00 · 37.5%
Ag
1.00 · 12.5%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4730
eV/atom
Corrected total energy
-24.1224
eV
Raw total energy
-24.1224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
1.3947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Li4AgAu3

Computed at

2023-09-28 19:07:22.336916

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: agm005941372).

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 agm005941372
data_agm005941372
_cell_length_a     4.42438
_cell_length_b     4.42439
_cell_length_c     7.71085
_cell_angle_alpha  73.32793
_cell_angle_beta   73.32784
_cell_angle_gamma  59.99997
_cell_volume       123.33781
_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
  Au1 Au 0.25194 0.25194 0.24419 1.00000
  Au2 Au 0.74806 0.74806 0.75581 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.87324 0.87324 0.38027 1.00000
  Li2 Li 0.37644 0.37644 0.87067 1.00000
  Li3 Li 0.12676 0.12676 0.61973 1.00000
  Li4 Li 0.62356 0.62356 0.12933 1.00000
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