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Li8SiAu3

Alexandria ALEX

Alex-ID: agm005969959 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8SiAu3
Alex-ID
agm005969959
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.02
ų
Cell a
7.5908
Å
Cell b
7.5734
Å
Cell c
7.5888
Å
α angle
47.74
°
β angle
110.02
°
γ angle
132.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8SiAu3
Li
8.00 · 66.7%
Si
1.00 · 8.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
-0.2518
eV/atom
Corrected total energy
-33.5870
eV
Raw total energy
-33.5870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Li5Au3 Li4SiAu Li3Au

Computed at

2023-09-08 08:42:52.375207

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: agm005969959).

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 agm005969959
data_agm005969959
_cell_length_a     7.59080
_cell_length_b     7.57336
_cell_length_c     7.58877
_cell_angle_alpha  47.73561
_cell_angle_beta   110.01605
_cell_angle_gamma  132.27123
_cell_volume       234.02451
_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 0.12118 1.00000 0.36254 1.00000
  Li2 Li 0.36453 0.48553 0.63568 1.00000
  Li3 Li 0.87900 0.51447 0.12122 1.00000
  Li4 Li 0.63758 0.00000 0.87881 1.00000
  Li5 Li 0.87909 0.00000 0.63719 1.00000
  Li6 Li 0.63540 0.51474 0.36444 1.00000
  Li7 Li 0.12066 0.48526 0.87919 1.00000
  Li8 Li 0.36267 0.00000 0.12093 1.00000
  Si1 Si 0.00003 1.00000 0.00001 1.00000
  Au1 Au 0.74992 0.49981 0.75012 1.00000
  Au2 Au 0.25011 0.50019 0.24993 1.00000
  Au3 Au 0.50000 0.00000 0.50008 1.00000
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