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LiZn3Au4

Alexandria ALEX

Alex-ID: agm003557773 · Space group: I4/mmm (#139)

Basic Information

Formula
LiZn3Au4
Alex-ID
agm003557773
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.64
ų
Cell a
4.5068
Å
Cell b
4.5352
Å
Cell c
9.5288
Å
α angle
135.84
°
β angle
103.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn3Au4
Li
1.00 · 12.5%
Zn
3.00 · 37.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.3210
eV/atom
Corrected total energy
-21.4261
eV
Raw total energy
-21.4261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LiZn2Au3 LiZn5Au6

Computed at

2022-03-22 18:01:27.958512

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: agm003557773).

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 agm003557773
data_agm003557773
_cell_length_a     4.50676
_cell_length_b     4.53520
_cell_length_c     9.52876
_cell_angle_alpha  135.83628
_cell_angle_beta   103.67898
_cell_angle_gamma  90.00000
_cell_volume       127.63503
_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 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25081 0.25122 0.50163 1.00000
  Zn3 Zn 0.74919 0.74878 0.49837 1.00000
  Au1 Au 0.62376 0.87208 0.24751 1.00000
  Au2 Au 0.37624 0.12792 0.75249 1.00000
  Au3 Au 0.87591 0.62799 0.75181 1.00000
  Au4 Au 0.12409 0.37201 0.24819 1.00000
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