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Li4(SbAu)3

Alexandria ALEX

Alex-ID: agm005681671 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Li4(SbAu)3
Alex-ID
agm005681671
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
402.11
ų
Cell a
8.0536
Å
Cell b
8.0536
Å
Cell c
8.0536
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4(SbAu)3
Li
8.00 · 40.0%
Sb
6.00 · 30.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-68.2754
eV
Raw total energy
-68.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Li3Sb LiSbAu LiAu

Computed at

2023-06-29 08:35:39.206247

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: agm005681671).

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 agm005681671
data_agm005681671
_cell_length_a     8.05358
_cell_length_b     8.05358
_cell_length_c     8.05358
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       402.11007
_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 0.00000 0.29329 1.00000
  Li2 Li 0.50000 0.29329 0.50000 1.00000
  Li3 Li 0.70671 0.20671 0.20671 1.00000
  Li4 Li 0.00000 0.00000 0.79329 1.00000
  Li5 Li 0.79329 0.50000 1.00000 1.00000
  Li6 Li 0.50000 0.79329 0.50000 1.00000
  Li7 Li 0.29329 0.50000 1.00000 1.00000
  Li8 Li 0.20671 0.70671 0.70671 1.00000
  Sb1 Sb 0.62500 0.75000 0.87500 1.00000
  Sb2 Sb 0.87500 0.25000 0.62500 1.00000
  Sb3 Sb 0.12500 0.37500 0.25000 1.00000
  Sb4 Sb 0.37500 0.12500 0.75000 1.00000
  Sb5 Sb 0.25000 0.87500 0.12500 1.00000
  Sb6 Sb 0.75000 0.62500 0.37500 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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