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Li2Sb3Au4

Alexandria ALEX

Alex-ID: agm005636618 · Space group: C2/m (#12)

Basic Information

Formula
Li2Sb3Au4
Alex-ID
agm005636618
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.73
ų
Cell a
4.6809
Å
Cell b
4.6281
Å
Cell c
10.9967
Å
α angle
78.23
°
β angle
90.02
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sb3Au4
Li
2.00 · 22.2%
Sb
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.2814
eV/atom
Corrected total energy
-31.8370
eV
Raw total energy
-31.8370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1093_spg12

Decomposition

LiAu3 Sb2Au LiSbAu

Computed at

2023-06-30 20:08:26.197329

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: agm005636618).

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 agm005636618
data_agm005636618
_cell_length_a     4.68092
_cell_length_b     4.62811
_cell_length_c     10.99674
_cell_angle_alpha  78.23281
_cell_angle_beta   90.01735
_cell_angle_gamma  59.63910
_cell_volume       199.72725
_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 0.23953 0.52079 0.79815 1.00000
  Li2 Li 0.76047 0.47920 0.20185 1.00000
  Sb1 Sb 0.49347 0.01329 0.36051 1.00000
  Sb2 Sb 0.00000 1.00000 0.00000 1.00000
  Sb3 Sb 0.50652 0.98673 0.63948 1.00000
  Au1 Au 0.63372 0.73282 0.90540 1.00000
  Au2 Au 0.13588 0.72799 0.29801 1.00000
  Au3 Au 0.86413 0.27200 0.70201 1.00000
  Au4 Au 0.36627 0.26719 0.09458 1.00000
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