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Li(ZnAu)3

Alexandria ALEX

Alex-ID: agm003545222 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Li(ZnAu)3
Alex-ID
agm003545222
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
225.53
ų
Cell a
7.4169
Å
Cell b
7.4169
Å
Cell c
6.3834
Å
α angle
54.48
°
β angle
54.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ZnAu)3
Li
2.00 · 14.3%
Zn
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-34.9394
eV
Raw total energy
-34.9394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
4.1278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_287_spg148

Decomposition

LiZn2Au3 LiZn5Au6 LiZn3Au2

Computed at

2022-04-25 22:01:50.557001

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: agm003545222).

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 agm003545222
data_agm003545222
_cell_length_a     7.41686
_cell_length_b     7.41686
_cell_length_c     6.38337
_cell_angle_alpha  54.48253
_cell_angle_beta   54.48253
_cell_angle_gamma  60.00000
_cell_volume       225.52770
_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 0.25939 0.25939 0.22182 1.00000
  Li2 Li 0.74061 0.74061 0.77818 1.00000
  Zn1 Zn 0.11567 0.67984 0.24701 1.00000
  Zn2 Zn 0.95748 0.11567 0.24701 1.00000
  Zn3 Zn 0.67984 0.95748 0.24701 1.00000
  Zn4 Zn 0.32016 0.04252 0.75299 1.00000
  Zn5 Zn 0.04252 0.88433 0.75299 1.00000
  Zn6 Zn 0.88433 0.32016 0.75299 1.00000
  Au1 Au 0.45838 0.63318 0.74923 1.00000
  Au2 Au 0.63318 0.15922 0.74923 1.00000
  Au3 Au 0.15922 0.45838 0.74923 1.00000
  Au4 Au 0.84078 0.54162 0.25077 1.00000
  Au5 Au 0.36682 0.84078 0.25077 1.00000
  Au6 Au 0.54162 0.36682 0.25077 1.00000
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