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Zn2Cu2Au5

Alexandria ALEX

Alex-ID: agm009389752 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Cu2Au5
Alex-ID
agm009389752
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.47
ų
Cell a
6.3328
Å
Cell b
6.3328
Å
Cell c
6.2852
Å
α angle
71.98
°
β angle
71.98
°
γ angle
37.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu2Au5
Zn
2.00 · 22.2%
Cu
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.0561
eV/atom
Corrected total energy
-27.7677
eV
Raw total energy
-27.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

ZnAu3 ZnCuAu2 CuAu6

Computed at

2024-05-11 03:05:49.955566

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: agm009389752).

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 agm009389752
data_agm009389752
_cell_length_a     6.33284
_cell_length_b     6.33284
_cell_length_c     6.28521
_cell_angle_alpha  71.98094
_cell_angle_beta   71.98094
_cell_angle_gamma  37.63493
_cell_volume       145.46835
_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 0.44454 0.44454 0.34520 1.00000
  Zn2 Zn 0.55546 0.55546 0.65480 1.00000
  Cu1 Cu 0.10268 0.10268 0.34138 1.00000
  Cu2 Cu 0.89732 0.89732 0.65862 1.00000
  Au1 Au 0.33668 0.33668 0.98667 1.00000
  Au2 Au 0.66332 0.66332 0.01333 1.00000
  Au3 Au 0.22079 0.22079 0.65724 1.00000
  Au4 Au 0.77921 0.77921 0.34276 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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