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Li3Hg3Au

Alexandria ALEX

Alex-ID: agm003549342 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li3Hg3Au
Alex-ID
agm003549342
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
275.65
ų
Cell a
7.7380
Å
Cell b
7.7380
Å
Cell c
6.9438
Å
α angle
56.14
°
β angle
56.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Hg3Au
Li
6.00 · 42.9%
Hg
6.00 · 42.9%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-24.0090
eV
Raw total energy
-24.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_419_spg148

Decomposition

Li3Hg2Au Hg

Computed at

2022-03-25 10:57:36.088498

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: agm003549342).

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 agm003549342
data_agm003549342
_cell_length_a     7.73805
_cell_length_b     7.73805
_cell_length_c     6.94383
_cell_angle_alpha  56.13837
_cell_angle_beta   56.13837
_cell_angle_gamma  60.00000
_cell_volume       275.65193
_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 0.52703 0.69011 0.79225 1.00000
  Li2 Li 0.69011 0.99061 0.79225 1.00000
  Li3 Li 0.99061 0.52703 0.79225 1.00000
  Li4 Li 0.00939 0.47297 0.20775 1.00000
  Li5 Li 0.30989 0.00939 0.20775 1.00000
  Li6 Li 0.47297 0.30989 0.20775 1.00000
  Hg1 Hg 0.15773 0.69794 0.27598 1.00000
  Hg2 Hg 0.86835 0.15773 0.27598 1.00000
  Hg3 Hg 0.69794 0.86835 0.27598 1.00000
  Hg4 Hg 0.30206 0.13165 0.72402 1.00000
  Hg5 Hg 0.13165 0.84227 0.72402 1.00000
  Hg6 Hg 0.84227 0.30206 0.72402 1.00000
  Au1 Au 0.39030 0.39030 0.82909 1.00000
  Au2 Au 0.60970 0.60970 0.17091 1.00000
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