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Li2SnAu5

Alexandria ALEX

Alex-ID: agm003469879 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2SnAu5
Alex-ID
agm003469879
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.30
ų
Cell a
5.9379
Å
Cell b
5.9379
Å
Cell c
5.7894
Å
α angle
120.72
°
β angle
120.72
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SnAu5
Li
2.00 · 25.0%
Sn
1.00 · 12.5%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-27.0267
eV
Raw total energy
-27.0267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

LiSnAu2 LiAu3

Computed at

2022-03-24 03:05:44.338932

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: agm003469879).

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 agm003469879
data_agm003469879
_cell_length_a     5.93788
_cell_length_b     5.93789
_cell_length_c     5.78943
_cell_angle_alpha  120.72023
_cell_angle_beta   120.72417
_cell_angle_gamma  89.87451
_cell_volume       141.29753
_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 0.22211 0.72209 0.44419 1.00000
  Li2 Li 0.72209 0.22212 0.44419 1.00000
  Sn1 Sn 0.22213 0.22213 0.44421 1.00000
  Au1 Au 0.72217 0.22214 0.94429 1.00000
  Au2 Au 0.22208 0.22208 0.94421 1.00000
  Au3 Au 0.72220 0.72220 0.94438 1.00000
  Au4 Au 0.22214 0.72217 0.94429 1.00000
  Au5 Au 0.72209 0.72209 0.44424 1.00000
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