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Zn2Cu3Au

Alexandria ALEX

Alex-ID: agm003408166 · Space group: C2/c (#15)

Basic Information

Formula
Zn2Cu3Au
Alex-ID
agm003408166
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
168.32
ų
Cell a
5.0784
Å
Cell b
5.0784
Å
Cell c
6.6414
Å
α angle
83.29
°
β angle
83.29
°
γ angle
94.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu3Au
Zn
4.00 · 33.3%
Cu
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.0045
eV/atom
Corrected total energy
-36.6815
eV
Raw total energy
-36.6815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0771
eV
DOS at Fermi level
3.4787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_857_spg15

Decomposition

Zn2CuAu Cu

Computed at

2022-02-13 00:15:00.622134

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: agm003408166).

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 agm003408166
data_agm003408166
_cell_length_a     5.07844
_cell_length_b     5.07844
_cell_length_c     6.64140
_cell_angle_alpha  83.28950
_cell_angle_beta   83.28950
_cell_angle_gamma  94.09234
_cell_volume       168.31773
_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 0.13318 0.61390 0.12731 1.00000
  Zn2 Zn 0.38610 0.86682 0.37269 1.00000
  Zn3 Zn 0.86682 0.38610 0.87269 1.00000
  Zn4 Zn 0.61390 0.13318 0.62731 1.00000
  Cu1 Cu 0.81492 0.64119 0.50199 1.00000
  Cu2 Cu 0.35881 0.18508 0.99801 1.00000
  Cu3 Cu 0.18508 0.35881 0.49801 1.00000
  Cu4 Cu 0.64119 0.81492 0.00199 1.00000
  Cu5 Cu 0.58056 0.41944 0.25000 1.00000
  Cu6 Cu 0.41944 0.58056 0.75000 1.00000
  Au1 Au 0.92608 0.07392 0.25000 1.00000
  Au2 Au 0.07392 0.92608 0.75000 1.00000
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