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LiAg2Au

Alexandria ALEX

Alex-ID: agm003166325 · Space group: C2/m (#12)

Basic Information

Formula
LiAg2Au
Alex-ID
agm003166325
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
68.77
ų
Cell a
5.0288
Å
Cell b
5.0288
Å
Cell c
4.9080
Å
α angle
81.64
°
β angle
81.64
°
γ angle
34.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg2Au
Au
1.00 · 25.0%
Ag
2.00 · 50.0%
Li
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-11.7233
eV
Raw total energy
-11.7233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1419
eV
DOS at Fermi level
1.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6844_spg8

Decomposition

Ag LiAu

Computed at

2021-11-30 04:22:45

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: agm003166325).

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 agm003166325
data_agm003166325
_cell_length_a     5.02877
_cell_length_b     5.02877
_cell_length_c     4.90802
_cell_angle_alpha  81.63690
_cell_angle_beta   81.63690
_cell_angle_gamma  34.09689
_cell_volume       68.76917
_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 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.99709 0.99709 0.99736 1.00000
  Ag2 Ag 0.50291 0.50291 0.50264 1.00000
  Li1 Li 0.75000 0.75000 0.75000 1.00000
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