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LiAg3Au2

Alexandria ALEX

Alex-ID: agm015643373 · Space group: C2/c (#15)

Basic Information

Formula
LiAg3Au2
Alex-ID
agm015643373
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.34
ų
Cell a
7.6407
Å
Cell b
7.6407
Å
Cell c
5.0533
Å
α angle
89.48
°
β angle
90.52
°
γ angle
134.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg3Au2
Li
2.00 · 16.7%
Ag
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-35.7738
eV
Raw total energy
-35.7738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
3.6354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1805_spg2

Decomposition

LiAu2 Ag

Computed at

2025-04-14 02:39:43

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: agm015643373).

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 agm015643373
data_agm015643373
_cell_length_a     7.64073
_cell_length_b     7.64073
_cell_length_c     5.05325
_cell_angle_alpha  89.47726
_cell_angle_beta   90.52274
_cell_angle_gamma  134.79610
_cell_volume       209.33653
_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 0.85715 0.85715 0.25000 1.00000
  Li2 Li 0.14285 0.14285 0.75000 1.00000
  Ag1 Ag 0.63286 0.63286 0.75000 1.00000
  Ag2 Ag 0.36714 0.36714 0.25000 1.00000
  Ag3 Ag 0.04188 0.71375 0.91491 1.00000
  Ag4 Ag 0.71375 0.04188 0.58509 1.00000
  Ag5 Ag 0.28625 0.95812 0.41491 1.00000
  Ag6 Ag 0.95812 0.28625 0.08509 1.00000
  Au1 Au 0.79240 0.46747 0.41625 1.00000
  Au2 Au 0.53253 0.20760 0.91625 1.00000
  Au3 Au 0.46747 0.79240 0.08375 1.00000
  Au4 Au 0.20760 0.53253 0.58375 1.00000
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