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LiAg5Au8

Alexandria ALEX

Alex-ID: agm003682151 · Space group: I-4 (#82)

Basic Information

Formula
LiAg5Au8
Alex-ID
agm003682151
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
260.39
ų
Cell a
6.9675
Å
Cell b
6.9675
Å
Cell c
6.9675
Å
α angle
109.44
°
β angle
109.53
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg5Au8
Li
1.00 · 7.1%
Ag
5.00 · 35.7%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-42.3102
eV
Raw total energy
-42.3101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8015
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

AgAu LiAu3

Computed at

2022-04-28 06:29:35.268655

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: agm003682151).

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 agm003682151
data_agm003682151
_cell_length_a     6.96754
_cell_length_b     6.96754
_cell_length_c     6.96754
_cell_angle_alpha  109.44209
_cell_angle_beta   109.52949
_cell_angle_gamma  109.44209
_cell_volume       260.38529
_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 0.25000 0.50000 0.75000 1.00000
  Ag1 Ag 0.94770 0.41294 0.13487 1.00000
  Ag2 Ag 0.86513 0.81283 0.27808 1.00000
  Ag3 Ag 0.72192 0.58706 0.53475 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.46525 0.18717 0.05230 1.00000
  Au1 Au 0.10271 0.76770 0.99977 1.00000
  Au2 Au 0.00023 0.10295 0.76794 1.00000
  Au3 Au 0.83978 0.22129 0.40823 1.00000
  Au4 Au 0.59177 0.43155 0.81306 1.00000
  Au5 Au 0.38151 0.56845 0.16022 1.00000
  Au6 Au 0.66499 0.89705 0.89729 1.00000
  Au7 Au 0.23206 0.23230 0.33501 1.00000
  Au8 Au 0.18694 0.77871 0.61849 1.00000
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