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Zn3Au5

Alexandria ALEX

Alex-ID: agm003218092 · Space group: Cm (#8)

Basic Information

Formula
Zn3Au5
Alex-ID
agm003218092
Elements
2
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
274.70
ų
Cell a
7.5988
Å
Cell b
7.5988
Å
Cell c
7.6570
Å
α angle
98.44
°
β angle
98.44
°
γ angle
137.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Au5
Au
10.00 · 62.5%
Zn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.1362
eV/atom
Corrected total energy
-42.6227
eV
Raw total energy
-42.6227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
3.4444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Zn2Au3 ZnAu3

Computed at

2021-12-07 00:03:09.266684

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: agm003218092).

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 agm003218092
data_agm003218092
_cell_length_a     7.59883
_cell_length_b     7.59883
_cell_length_c     7.65699
_cell_angle_alpha  98.43517
_cell_angle_beta   98.43517
_cell_angle_gamma  137.25544
_cell_volume       274.70384
_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 0.08977 0.79569 0.85623 1.00000
  Au2 Au 0.25016 0.09322 0.31078 1.00000
  Au3 Au 0.28922 0.78922 0.53849 1.00000
  Au4 Au 0.29569 0.58977 0.85623 1.00000
  Au5 Au 0.39140 0.25998 0.71389 1.00000
  Au6 Au 0.59322 0.75016 0.31078 1.00000
  Au7 Au 0.67203 0.37134 0.12494 1.00000
  Au8 Au 0.74619 0.24619 0.45928 1.00000
  Au9 Au 0.75998 0.89140 0.71389 1.00000
  Au10 Au 0.87134 0.17203 0.12494 1.00000
  Zn1 Zn 0.18997 0.36055 0.48823 1.00000
  Zn2 Zn 0.24161 0.26145 0.01795 1.00000
  Zn3 Zn 0.23227 0.73227 0.16527 1.00000
  Zn4 Zn 0.76180 0.26180 0.81959 1.00000
  Zn5 Zn 0.76145 0.74161 0.01795 1.00000
  Zn6 Zn 0.86055 0.68997 0.48823 1.00000
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