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HEAS Data Platform · Materials Science Database

Zn6Cu5Au

Alexandria ALEX

Alex-ID: agm003676667 · Space group: Cmmm (#65)

Basic Information

Formula
Zn6Cu5Au
Alex-ID
agm003676667
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.63
ų
Cell a
7.9077
Å
Cell b
4.0181
Å
Cell c
6.3719
Å
α angle
71.62
°
β angle
80.49
°
γ angle
58.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6Cu5Au
Zn
6.00 · 50.0%
Cu
5.00 · 41.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-32.5859
eV
Raw total energy
-32.5859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
2.8989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zn2CuAu Zn8Cu5 Cu

Computed at

2022-04-09 20:46:37.084041

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: agm003676667).

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 agm003676667
data_agm003676667
_cell_length_a     7.90774
_cell_length_b     4.01814
_cell_length_c     6.37185
_cell_angle_alpha  71.62083
_cell_angle_beta   80.48795
_cell_angle_gamma  58.39143
_cell_volume       163.63098
_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 0.74178 0.08592 0.34153 1.00000
  Zn2 Zn 0.25822 0.57256 0.34153 1.00000
  Zn3 Zn 0.26338 0.23631 0.00000 1.00000
  Zn4 Zn 0.73662 0.76369 1.00000 1.00000
  Zn5 Zn 0.74178 0.42744 0.65847 1.00000
  Zn6 Zn 0.25822 0.91408 0.65847 1.00000
  Cu1 Cu 0.50000 0.16555 0.66889 1.00000
  Cu2 Cu 0.00000 0.32931 0.34138 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 1.00000 0.67069 0.65862 1.00000
  Cu5 Cu 0.50000 0.83445 0.33111 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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