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Li(SnAu3)2

Alexandria ALEX

Alex-ID: agm005667189 · Space group: C2/m (#12)

Basic Information

Formula
Li(SnAu3)2
Alex-ID
agm005667189
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.50
ų
Cell a
4.9896
Å
Cell b
6.2828
Å
Cell c
6.6619
Å
α angle
75.63
°
β angle
68.01
°
γ angle
66.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SnAu3)2
Li
1.00 · 11.1%
Sn
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-31.1384
eV
Raw total energy
-31.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_695_spg12

Decomposition

LiAu5 LiAu3 SnAu

Computed at

2023-07-08 14:35:08.262353

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: agm005667189).

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 agm005667189
data_agm005667189
_cell_length_a     4.98959
_cell_length_b     6.28284
_cell_length_c     6.66188
_cell_angle_alpha  75.62658
_cell_angle_beta   68.00733
_cell_angle_gamma  66.60418
_cell_volume       176.50425
_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 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.14415 0.68499 0.02672 1.00000
  Sn2 Sn 0.85585 0.31501 0.97328 1.00000
  Au1 Au 0.17511 0.01586 0.63393 1.00000
  Au2 Au 0.31991 0.18557 0.17462 1.00000
  Au3 Au 0.68009 0.81443 0.82538 1.00000
  Au4 Au 0.50284 0.31979 0.67453 1.00000
  Au5 Au 0.49716 0.68021 0.32547 1.00000
  Au6 Au 0.82489 0.98414 0.36607 1.00000
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