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Li4Zn2Au5

Alexandria ALEX

Alex-ID: agm005672807 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li4Zn2Au5
Alex-ID
agm005672807
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
355.59
ų
Cell a
2.9377
Å
Cell b
7.2909
Å
Cell c
16.6016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn2Au5
Li
8.00 · 36.4%
Zn
4.00 · 18.2%
Au
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.4538
eV/atom
Corrected total energy
-63.1802
eV
Raw total energy
-63.1802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Li4ZnAu5 LiZnAu2 LiZn2Au

Computed at

2023-06-22 01:41:44.104266

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: agm005672807).

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 agm005672807
data_agm005672807
_cell_length_a     2.93775
_cell_length_b     7.29090
_cell_length_c     16.60158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.58654
_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 0.28484 0.56442 1.00000
  Li2 Li 0.50000 0.71516 0.43558 1.00000
  Li3 Li 0.50000 0.78484 0.93558 1.00000
  Li4 Li 0.50000 0.21516 0.06442 1.00000
  Li5 Li 0.50000 0.40446 0.85743 1.00000
  Li6 Li 0.50000 0.59554 0.14257 1.00000
  Li7 Li 0.50000 0.90446 0.64257 1.00000
  Li8 Li 0.50000 0.09554 0.35743 1.00000
  Zn1 Zn 0.50000 0.48456 0.30600 1.00000
  Zn2 Zn 0.50000 0.51544 0.69400 1.00000
  Zn3 Zn 0.50000 0.98456 0.19400 1.00000
  Zn4 Zn 0.50000 0.01544 0.80600 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.28988 0.20460 1.00000
  Au4 Au 0.00000 0.71012 0.79540 1.00000
  Au5 Au 0.00000 0.78988 0.29540 1.00000
  Au6 Au 0.00000 0.21012 0.70460 1.00000
  Au7 Au 0.00000 0.37094 0.43125 1.00000
  Au8 Au 0.00000 0.62906 0.56875 1.00000
  Au9 Au 0.00000 0.87094 0.06875 1.00000
  Au10 Au 0.00000 0.12906 0.93125 1.00000
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