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LiSn5Au6

Alexandria ALEX

Alex-ID: agm006135705 · Space group: P-1 (#2)

Basic Information

Formula
LiSn5Au6
Alex-ID
agm006135705
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.36
ų
Cell a
6.5931
Å
Cell b
7.3761
Å
Cell c
8.5993
Å
α angle
53.00
°
β angle
58.45
°
γ angle
58.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSn5Au6
Au
6.00 · 50.0%
Sn
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.1836
eV/atom
Corrected total energy
-43.7952
eV
Raw total energy
-43.7952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

LiSnAu2 SnAu

Computed at

2023-08-31 17:06:46.047313

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: agm006135705).

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 agm006135705
data_agm006135705
_cell_length_a     6.59308
_cell_length_b     7.37608
_cell_length_c     8.59934
_cell_angle_alpha  52.99895
_cell_angle_beta   58.45126
_cell_angle_gamma  58.65306
_cell_volume       271.35555
_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
  Au1 Au 0.76471 0.53293 0.36758 1.00000
  Au2 Au 0.80484 0.11987 0.32225 1.00000
  Au3 Au 0.47022 0.70590 0.00122 1.00000
  Au4 Au 0.52978 0.29410 0.99878 1.00000
  Au5 Au 0.19516 0.88013 0.67775 1.00000
  Au6 Au 0.23529 0.46707 0.63242 1.00000
  Sn1 Sn 0.66987 0.09761 0.74601 1.00000
  Sn2 Sn 0.26434 0.32593 0.38315 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.73566 0.67407 0.61685 1.00000
  Sn5 Sn 0.33013 0.90239 0.25399 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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