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Zn3Cu3Au2

Alexandria ALEX

Alex-ID: agm003330833 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zn3Cu3Au2
Alex-ID
agm003330833
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.43
ų
Cell a
4.4022
Å
Cell b
4.4505
Å
Cell c
6.6765
Å
α angle
109.60
°
β angle
109.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Cu3Au2
Zn
3.00 · 37.5%
Cu
3.00 · 37.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.0670
eV/atom
Corrected total energy
-23.4049
eV
Raw total energy
-23.4049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Zn2CuAu Cu ZnAu

Computed at

2022-01-22 17:20:55.992725

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: agm003330833).

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 agm003330833
data_agm003330833
_cell_length_a     4.40224
_cell_length_b     4.45047
_cell_length_c     6.67655
_cell_angle_alpha  109.60481
_cell_angle_beta   109.24931
_cell_angle_gamma  90.00000
_cell_volume       115.43173
_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 0.61901 0.11921 0.23801 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.38099 0.88079 0.76199 1.00000
  Cu1 Cu 0.11156 0.61137 0.22312 1.00000
  Cu2 Cu 0.88844 0.38863 0.77688 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.24867 0.24834 0.49733 1.00000
  Au2 Au 0.75133 0.75166 0.50267 1.00000
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