Navigation

HEAS Data Platform · Materials Science Database

Li2Zn2Au

Alexandria ALEX

Alex-ID: agm002928443 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Zn2Au
Alex-ID
agm002928443
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.73
ų
Cell a
3.5991
Å
Cell b
3.5991
Å
Cell c
6.8754
Å
α angle
74.83
°
β angle
74.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2Au
Zn
2.00 · 40.0%
Au
1.00 · 20.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3144
eV/atom
Formation energy
-0.0560
eV/atom
Corrected total energy
-9.9413
eV
Raw total energy
-9.9413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Li3Zn3Au2 Li2ZnAu LiZn3

Computed at

2017-06-15 22:36:43

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: agm002928443).

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 agm002928443
data_agm002928443
_cell_length_a     3.59910
_cell_length_b     3.59910
_cell_length_c     6.87540
_cell_angle_alpha  74.82684
_cell_angle_beta   74.82684
_cell_angle_gamma  90.00000
_cell_volume       82.73459
_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
  Zn1 Zn 0.40055 0.40055 0.19890 1.00000
  Zn2 Zn 0.59945 0.59945 0.80110 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
Get direct link