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ZnAu

Alexandria ALEX

Alex-ID: agm003201147 · Space group: Cm (#8)

Basic Information

Formula
ZnAu
Alex-ID
agm003201147
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.76
ų
Cell a
3.1841
Å
Cell b
5.1035
Å
Cell c
6.7647
Å
α angle
71.99
°
β angle
90.00
°
γ angle
71.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAu
Au
3.00 · 50.0%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.1898
eV/atom
Corrected total energy
-14.8054
eV
Raw total energy
-14.8054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

ZnAu

Computed at

2021-12-03 05:57:53.792969

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: agm003201147).

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 agm003201147
data_agm003201147
_cell_length_a     3.18413
_cell_length_b     5.10353
_cell_length_c     6.76468
_cell_angle_alpha  71.98933
_cell_angle_beta   90.00000
_cell_angle_gamma  71.82302
_cell_volume       98.75690
_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
  Au1 Au 0.96506 0.06988 0.98463 1.00000
  Au2 Au 0.62162 0.75675 0.73501 1.00000
  Au3 Au 0.67899 0.64202 0.32694 1.00000
  Zn1 Zn 0.33035 0.33930 0.64647 1.00000
  Zn2 Zn 0.96862 0.06275 0.40205 1.00000
  Zn3 Zn 0.26869 0.46263 0.07156 1.00000
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