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Zn5Au2

Alexandria ALEX

Alex-ID: agm007804666 · Space group: Ibam (#72)

Basic Information

Formula
Zn5Au2
Alex-ID
agm007804666
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
229.47
ų
Cell a
7.6102
Å
Cell b
7.6102
Å
Cell c
7.6102
Å
α angle
137.43
°
β angle
128.41
°
γ angle
69.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Au2
Zn
10.00 · 71.4%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.1402
eV/atom
Corrected total energy
-27.8551
eV
Raw total energy
-27.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.2221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_672_spg122

Decomposition

Zn2Au Zn3Au

Computed at

2025-03-01 01:03:37

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: agm007804666).

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 agm007804666
data_agm007804666
_cell_length_a     7.61020
_cell_length_b     7.61020
_cell_length_c     7.61020
_cell_angle_alpha  137.42977
_cell_angle_beta   128.40698
_cell_angle_gamma  69.04148
_cell_volume       229.46533
_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 0.26727 0.09270 0.17457 1.00000
  Zn2 Zn 0.73273 0.90730 0.82543 1.00000
  Zn3 Zn 0.91814 0.59270 0.32543 1.00000
  Zn4 Zn 0.08186 0.40730 0.67457 1.00000
  Zn5 Zn 0.73667 0.48667 0.75000 1.00000
  Zn6 Zn 0.26333 0.01333 0.75000 1.00000
  Zn7 Zn 0.26333 0.51333 0.25000 1.00000
  Zn8 Zn 0.73667 0.98667 0.25000 1.00000
  Zn9 Zn 0.50000 0.75000 0.25000 1.00000
  Zn10 Zn 0.50000 0.25000 0.75000 1.00000
  Au1 Au 0.65162 0.37962 0.27200 1.00000
  Au2 Au 0.34838 0.62038 0.72800 1.00000
  Au3 Au 0.10763 0.87962 0.22800 1.00000
  Au4 Au 0.89237 0.12038 0.77200 1.00000
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