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Li3(SbAu2)2

Alexandria ALEX

Alex-ID: agm005636610 · Space group: C2/m (#12)

Basic Information

Formula
Li3(SbAu2)2
Alex-ID
agm005636610
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.49
ų
Cell a
4.2677
Å
Cell b
4.9732
Å
Cell c
8.9718
Å
α angle
78.07
°
β angle
89.94
°
γ angle
63.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(SbAu2)2
Li
3.00 · 33.3%
Sb
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.3852
eV/atom
Corrected total energy
-30.5627
eV
Raw total energy
-30.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

LiAu2 LiSbAu

Computed at

2023-06-27 09:18:30.656735

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: agm005636610).

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 agm005636610
data_agm005636610
_cell_length_a     4.26767
_cell_length_b     4.97324
_cell_length_c     8.97179
_cell_angle_alpha  78.06772
_cell_angle_beta   89.94476
_cell_angle_gamma  63.94152
_cell_volume       166.48843
_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 0.33683 0.32462 0.43357 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.66317 0.67538 0.56643 1.00000
  Sb1 Sb 0.33560 0.32941 0.77714 1.00000
  Sb2 Sb 0.66440 0.67059 0.22286 1.00000
  Au1 Au 0.66141 0.67283 0.89526 1.00000
  Au2 Au 0.00996 0.97813 0.34898 1.00000
  Au3 Au 0.99004 0.02187 0.65102 1.00000
  Au4 Au 0.33859 0.32717 0.10474 1.00000
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