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Li2Ag3Au8

Alexandria ALEX

Alex-ID: agm005644733 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag3Au8
Alex-ID
agm005644733
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.79
ų
Cell a
4.5917
Å
Cell b
7.5233
Å
Cell c
7.5233
Å
α angle
67.84
°
β angle
79.48
°
γ angle
79.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag3Au8
Li
2.00 · 15.4%
Ag
3.00 · 23.1%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.1387
eV/atom
Corrected total energy
-40.4036
eV
Raw total energy
-40.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_288_spg12

Decomposition

AgAu Ag2Au LiAu3

Computed at

2023-06-15 23:12:11.964195

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: agm005644733).

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 agm005644733
data_agm005644733
_cell_length_a     4.59168
_cell_length_b     7.52326
_cell_length_c     7.52326
_cell_angle_alpha  67.83941
_cell_angle_beta   79.48303
_cell_angle_gamma  79.48304
_cell_volume       234.79404
_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 0.32215 0.33612 0.33612 1.00000
  Li2 Li 0.67785 0.66388 0.66388 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 1.00000 0.20986 0.79014 1.00000
  Ag3 Ag 0.00000 0.79014 0.20986 1.00000
  Au1 Au 0.21441 0.56732 0.56732 1.00000
  Au2 Au 0.78559 0.43268 0.43268 1.00000
  Au3 Au 0.83093 0.18622 0.18622 1.00000
  Au4 Au 0.16907 0.81378 0.81378 1.00000
  Au5 Au 0.67826 0.60683 0.04271 1.00000
  Au6 Au 0.67826 0.04271 0.60683 1.00000
  Au7 Au 0.32174 0.95729 0.39317 1.00000
  Au8 Au 0.32174 0.39317 0.95729 1.00000
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