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Zn5Au7

Alexandria ALEX

Alex-ID: agm003293248 · Space group: C2/m (#12)

Basic Information

Formula
Zn5Au7
Alex-ID
agm003293248
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.19
ų
Cell a
3.2647
Å
Cell b
6.9499
Å
Cell c
10.4706
Å
α angle
117.51
°
β angle
90.00
°
γ angle
103.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Au7
Zn
5.00 · 41.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-31.1135
eV
Raw total energy
-31.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_91_spg12

Decomposition

Zn2Au3 ZnAu

Computed at

2022-01-17 05:40:53.548824

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: agm003293248).

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 agm003293248
data_agm003293248
_cell_length_a     3.26469
_cell_length_b     6.94992
_cell_length_c     10.47062
_cell_angle_alpha  117.50744
_cell_angle_beta   90.00000
_cell_angle_gamma  103.58412
_cell_volume       203.19202
_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 0.16090 0.32180 0.49261 1.00000
  Zn2 Zn 0.83910 0.67820 0.50739 1.00000
  Zn3 Zn 0.28785 0.57570 0.23948 1.00000
  Zn4 Zn 0.71215 0.42430 0.76052 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.35894 0.71789 0.73015 1.00000
  Au2 Au 0.64106 0.28211 0.26985 1.00000
  Au3 Au 0.95227 0.90454 0.24929 1.00000
  Au4 Au 0.04773 0.09546 0.75071 1.00000
  Au5 Au 0.66092 0.32185 0.00645 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.33908 0.67815 0.99355 1.00000
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