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Li3Sb2Au5

Alexandria ALEX

Alex-ID: agm003344604 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Li3Sb2Au5
Alex-ID
agm003344604
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
403.40
ų
Cell a
5.4616
Å
Cell b
9.1354
Å
Cell c
9.1354
Å
α angle
97.19
°
β angle
72.61
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sb2Au5
Li
6.00 · 30.0%
Sb
4.00 · 20.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
-0.2544
eV/atom
Corrected total energy
-65.8346
eV
Raw total energy
-65.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
5.6787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_103_spg72

Decomposition

LiAu3 LiSbAu

Computed at

2022-02-02 09:15:48.085089

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: agm003344604).

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 agm003344604
data_agm003344604
_cell_length_a     5.46157
_cell_length_b     9.13543
_cell_length_c     9.13543
_cell_angle_alpha  97.18686
_cell_angle_beta   72.60713
_cell_angle_gamma  72.60709
_cell_volume       403.39868
_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 0.25000 0.00000 0.00000 1.00000
  Li2 Li 0.75000 0.00000 0.00000 1.00000
  Li3 Li 0.38158 0.46064 0.77621 1.00000
  Li4 Li 0.61842 0.53936 0.22379 1.00000
  Li5 Li 0.88158 0.77621 0.46064 1.00000
  Li6 Li 0.11842 0.22379 0.53936 1.00000
  Sb1 Sb 0.08870 0.75210 0.07051 1.00000
  Sb2 Sb 0.91130 0.24790 0.92949 1.00000
  Sb3 Sb 0.58870 0.07051 0.75210 1.00000
  Sb4 Sb 0.41130 0.92949 0.24790 1.00000
  Au1 Au 0.25000 0.50000 0.50000 1.00000
  Au2 Au 0.75000 0.50000 0.50000 1.00000
  Au3 Au 0.49046 0.75954 0.75954 1.00000
  Au4 Au 0.00954 0.24046 0.24046 1.00000
  Au5 Au 0.50954 0.24046 0.24046 1.00000
  Au6 Au 0.99046 0.75954 0.75954 1.00000
  Au7 Au 0.20863 0.46564 0.11710 1.00000
  Au8 Au 0.79137 0.53436 0.88290 1.00000
  Au9 Au 0.70863 0.11710 0.46564 1.00000
  Au10 Au 0.29137 0.88290 0.53436 1.00000
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