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Li5AgAu3

Alexandria ALEX

Alex-ID: agm003567486 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Li5AgAu3
Alex-ID
agm003567486
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
288.36
ų
Cell a
5.5258
Å
Cell b
7.7629
Å
Cell c
7.7622
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5AgAu3
Li
10.00 · 55.6%
Ag
2.00 · 11.1%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.4171
eV/atom
Corrected total energy
-52.0128
eV
Raw total energy
-52.0127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Li2AgAu Li3AgAu2 Li5Au3

Computed at

2022-03-29 12:16:50.928693

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: agm003567486).

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 agm003567486
data_agm003567486
_cell_length_a     5.52583
_cell_length_b     7.76293
_cell_length_c     7.76223
_cell_angle_alpha  120.00295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.35507
_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 0.66667 0.33333 1.00000
  Li2 Li 0.50000 0.33333 0.66667 1.00000
  Li3 Li 0.00000 0.33333 0.66667 1.00000
  Li4 Li 0.50000 0.66667 0.33333 1.00000
  Li5 Li 0.75000 0.69059 0.69059 1.00000
  Li6 Li 0.75000 0.99999 0.30941 1.00000
  Li7 Li 0.75000 0.30940 0.00000 1.00000
  Li8 Li 0.25000 0.30941 0.30941 1.00000
  Li9 Li 0.25000 0.00001 0.69059 1.00000
  Li10 Li 0.25000 0.69060 1.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.36008 0.36010 1.00000
  Au2 Au 0.75000 0.99998 0.63990 1.00000
  Au3 Au 0.75000 0.63990 1.00000 1.00000
  Au4 Au 0.25000 0.63992 0.63990 1.00000
  Au5 Au 0.25000 0.00002 0.36010 1.00000
  Au6 Au 0.25000 0.36010 0.00000 1.00000
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