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Li(SnAu2)2

Alexandria ALEX

Alex-ID: agm003458554 · Space group: C2/c (#15)

Basic Information

Formula
Li(SnAu2)2
Alex-ID
agm003458554
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
299.41
ų
Cell a
6.7680
Å
Cell b
6.7734
Å
Cell c
7.9402
Å
α angle
110.26
°
β angle
105.02
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SnAu2)2
Li
2.00 · 14.3%
Sn
4.00 · 28.6%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.1913
eV/atom
Corrected total energy
-48.7363
eV
Raw total energy
-48.7363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.6934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1279_spg141

Decomposition

LiSnAu2 LiAu3 SnAu

Computed at

2022-02-17 23:13:20.108101

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: agm003458554).

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 agm003458554
data_agm003458554
_cell_length_a     6.76803
_cell_length_b     6.77337
_cell_length_c     7.94024
_cell_angle_alpha  110.26436
_cell_angle_beta   105.02026
_cell_angle_gamma  106.86531
_cell_volume       299.41499
_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 0.26808 0.76769 0.50000 1.00000
  Li2 Li 0.98258 0.98162 0.99998 1.00000
  Sn1 Sn 0.62530 0.37542 0.75023 1.00000
  Sn2 Sn 0.62487 0.87490 0.25025 1.00000
  Sn3 Sn 0.62450 0.37453 0.24971 1.00000
  Sn4 Sn 0.12516 0.37531 0.74979 1.00000
  Au1 Au 0.01520 0.28281 0.35118 1.00000
  Au2 Au 0.23419 0.46676 0.14818 1.00000
  Au3 Au 0.93135 0.66391 0.64810 1.00000
  Au4 Au 0.73907 0.98096 0.65722 1.00000
  Au5 Au 0.32369 0.08188 0.34357 1.00000
  Au6 Au 0.31830 0.08607 0.85112 1.00000
  Au7 Au 0.51152 0.76996 0.84354 1.00000
  Au8 Au 0.92620 0.66818 0.15712 1.00000
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