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ZnCu2Au3

Alexandria ALEX

Alex-ID: agm015470902 · Space group: C2/c (#15)

Basic Information

Formula
ZnCu2Au3
Alex-ID
agm015470902
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.26
ų
Cell a
7.4102
Å
Cell b
7.4102
Å
Cell c
4.8985
Å
α angle
89.39
°
β angle
90.61
°
γ angle
135.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2Au3
Zn
2.00 · 16.7%
Cu
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-39.5087
eV
Raw total energy
-39.5087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
3.2303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Cu2Au5 ZnCuAu2 Cu

Computed at

2025-04-13 18:58:00

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: agm015470902).

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 agm015470902
data_agm015470902
_cell_length_a     7.41017
_cell_length_b     7.41017
_cell_length_c     4.89854
_cell_angle_alpha  89.39142
_cell_angle_beta   90.60858
_cell_angle_gamma  135.87339
_cell_volume       187.26500
_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 0.13537 0.13537 0.25000 1.00000
  Zn2 Zn 0.86463 0.86463 0.75000 1.00000
  Cu1 Cu 0.04596 0.71472 0.08465 1.00000
  Cu2 Cu 0.28528 0.95404 0.58465 1.00000
  Cu3 Cu 0.71472 0.04596 0.41535 1.00000
  Cu4 Cu 0.95404 0.28528 0.91535 1.00000
  Au1 Au 0.34154 0.34154 0.75000 1.00000
  Au2 Au 0.65846 0.65846 0.25000 1.00000
  Au3 Au 0.19651 0.53558 0.38809 1.00000
  Au4 Au 0.53558 0.19651 0.11191 1.00000
  Au5 Au 0.46442 0.80349 0.88809 1.00000
  Au6 Au 0.80349 0.46442 0.61191 1.00000
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