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AlZnAu5

Alexandria ALEX

Alex-ID: agm028083435 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AlZnAu5
Alex-ID
agm028083435
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
126.08
ų
Cell a
4.2871
Å
Cell b
4.2871
Å
Cell c
6.8599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnAu5
Al
1.00 · 14.3%
Zn
1.00 · 14.3%
Au
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-22.8160
eV
Raw total energy
-22.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_836_spg1

Decomposition

Zn2Au3 ZnAu3 Al3Au8

Computed at

2025-04-30 00:17:36

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: agm028083435).

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 agm028083435
data_agm028083435
_cell_length_a     4.28706
_cell_length_b     4.28706
_cell_length_c     6.85987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.07690
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.78127 1.00000
  Au2 Au 0.50000 0.00000 0.21873 1.00000
  Au3 Au 0.00000 0.50000 0.78127 1.00000
  Au4 Au 0.00000 0.50000 0.21873 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
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