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Li4Zn3Au4

Alexandria ALEX

Alex-ID: agm005707580 · Space group: Immm (#71)

Basic Information

Formula
Li4Zn3Au4
Alex-ID
agm005707580
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
171.30
ų
Cell a
2.9176
Å
Cell b
3.8081
Å
Cell c
15.6054
Å
α angle
97.02
°
β angle
95.42
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn3Au4
Li
4.00 · 36.4%
Zn
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.3890
eV/atom
Corrected total energy
-28.8784
eV
Raw total energy
-28.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
2.6299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_206_spg12

Decomposition

LiZn2Au LiAu

Computed at

2023-07-02 00:54:22.665081

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: agm005707580).

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 agm005707580
data_agm005707580
_cell_length_a     2.91758
_cell_length_b     3.80806
_cell_length_c     15.60536
_cell_angle_alpha  97.01698
_cell_angle_beta   95.42489
_cell_angle_gamma  90.02216
_cell_volume       171.29894
_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 0.09226 0.09377 0.18217 1.00000
  Li2 Li 0.27328 0.27428 0.54926 1.00000
  Li3 Li 0.72667 0.72575 0.45075 1.00000
  Li4 Li 0.90773 0.90625 0.81782 1.00000
  Zn1 Zn 0.63963 0.63787 0.27425 1.00000
  Zn2 Zn 0.36036 0.36216 0.72576 1.00000
  Zn3 Zn 0.99997 0.00001 1.00000 1.00000
  Au1 Au 0.54922 0.55268 0.09774 1.00000
  Au2 Au 0.45076 0.44734 0.90225 1.00000
  Au3 Au 0.81614 0.81711 0.63572 1.00000
  Au4 Au 0.18383 0.18292 0.36429 1.00000
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