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Li3(AgAu)4

Alexandria ALEX

Alex-ID: agm003380697 · Space group: C2/m (#12)

Basic Information

Formula
Li3(AgAu)4
Alex-ID
agm003380697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.92
ų
Cell a
2.8662
Å
Cell b
4.6256
Å
Cell c
14.3757
Å
α angle
80.41
°
β angle
90.51
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(AgAu)4
Li
3.00 · 27.3%
Ag
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.2599
eV/atom
Corrected total energy
-33.1149
eV
Raw total energy
-33.1149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_56_spg71

Decomposition

Li3Au5 Ag LiAu

Computed at

2022-02-09 03:59:47.076745

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: agm003380697).

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 agm003380697
data_agm003380697
_cell_length_a     2.86619
_cell_length_b     4.62563
_cell_length_c     14.37565
_cell_angle_alpha  80.40744
_cell_angle_beta   90.50573
_cell_angle_gamma  89.97101
_cell_volume       187.91865
_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 0.25699 0.63963 0.71977 1.00000
  Li2 Li 0.74305 0.36040 0.28023 1.00000
  Li3 Li 0.99988 0.00001 0.00001 1.00000
  Ag1 Ag 0.28373 0.08714 0.82609 1.00000
  Ag2 Ag 0.25128 0.26624 0.46723 1.00000
  Ag3 Ag 0.74871 0.73380 0.53275 1.00000
  Ag4 Ag 0.71634 0.91288 0.17392 1.00000
  Au1 Au 0.75301 0.54655 0.90452 1.00000
  Au2 Au 0.24711 0.45347 0.09549 1.00000
  Au3 Au 0.23201 0.82664 0.34869 1.00000
  Au4 Au 0.76803 0.17340 0.65130 1.00000
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