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Li6Sn8Au

Alexandria ALEX

Alex-ID: agm072294551 · Space group: R-3 (#148)

Basic Information

Formula
Li6Sn8Au
Alex-ID
agm072294551
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
341.99
ų
Cell a
7.5045
Å
Cell b
7.5045
Å
Cell c
7.5045
Å
α angle
66.72
°
β angle
66.72
°
γ angle
66.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Sn8Au
Li
6.00 · 40.0%
Sn
8.00 · 53.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.2178
eV/atom
Corrected total energy
-50.0505
eV
Raw total energy
-50.0505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

LiSn Li2Sn2Au Sn

Computed at

2024-10-06 16:14:05.855792

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: agm072294551).

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 agm072294551
data_agm072294551
_cell_length_a     7.50447
_cell_length_b     7.50447
_cell_length_c     7.50447
_cell_angle_alpha  66.71633
_cell_angle_beta   66.71633
_cell_angle_gamma  66.71633
_cell_volume       341.98513
_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 0.84126 0.56513 0.35059 1.00000
  Li2 Li 0.56513 0.35059 0.84126 1.00000
  Li3 Li 0.35059 0.84126 0.56513 1.00000
  Li4 Li 0.15874 0.43487 0.64941 1.00000
  Li5 Li 0.43487 0.64941 0.15874 1.00000
  Li6 Li 0.64941 0.15874 0.43487 1.00000
  Sn1 Sn 0.70133 0.70133 0.70133 1.00000
  Sn2 Sn 0.29867 0.29867 0.29867 1.00000
  Sn3 Sn 0.15468 0.60771 0.94153 1.00000
  Sn4 Sn 0.60771 0.94153 0.15468 1.00000
  Sn5 Sn 0.94153 0.15468 0.60771 1.00000
  Sn6 Sn 0.84532 0.39229 0.05847 1.00000
  Sn7 Sn 0.39229 0.05847 0.84532 1.00000
  Sn8 Sn 0.05847 0.84532 0.39229 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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