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Li5Zn5Au2

Alexandria ALEX

Alex-ID: agm005653453 · Space group: P-1 (#2)

Basic Information

Formula
Li5Zn5Au2
Alex-ID
agm005653453
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.75
ų
Cell a
4.7758
Å
Cell b
6.7852
Å
Cell c
8.1258
Å
α angle
58.15
°
β angle
56.74
°
γ angle
62.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Zn5Au2
Li
5.00 · 41.7%
Zn
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.2896
eV/atom
Corrected total energy
-25.9906
eV
Raw total energy
-25.9906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_137_spg2

Decomposition

Li2ZnAu LiZn3

Computed at

2023-06-19 02:44:07.367438

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: agm005653453).

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 agm005653453
data_agm005653453
_cell_length_a     4.77583
_cell_length_b     6.78517
_cell_length_c     8.12584
_cell_angle_alpha  58.15057
_cell_angle_beta   56.74332
_cell_angle_gamma  62.80247
_cell_volume       181.75236
_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 0.90822 0.74806 0.42270 1.00000
  Li2 Li 0.25876 0.73211 0.75886 1.00000
  Li3 Li 0.74124 0.26789 0.24114 1.00000
  Li4 Li 0.09178 0.25194 0.57730 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.43220 0.24269 0.91607 1.00000
  Zn3 Zn 0.31041 0.00243 0.33663 1.00000
  Zn4 Zn 0.68959 0.99757 0.66337 1.00000
  Zn5 Zn 0.56780 0.75731 0.08393 1.00000
  Au1 Au 0.85335 0.49547 0.82382 1.00000
  Au2 Au 0.14665 0.50453 0.17618 1.00000
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