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Zr22Au

Alexandria ALEX

Alex-ID: agm006229482 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Zr22Au
Alex-ID
agm006229482
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
1,074.76
ų
Cell a
11.4977
Å
Cell b
11.4977
Å
Cell c
11.4977
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr22Au
Au
2.00 · 4.3%
Zr
44.00 · 95.7%

Energy & Stability

Energy above hull
0.2701
eV/atom
Formation energy
0.2099
eV/atom
Corrected total energy
-373.0176
eV
Raw total energy
-373.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
71.4370
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB22_0_spg227

Decomposition

Zr3Au Zr

Computed at

2023-11-03 13:13:26

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: agm006229482).

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 agm006229482
data_agm006229482
_cell_length_a     11.49765
_cell_length_b     11.49765
_cell_length_c     11.49765
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1074.76242
_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 0.12500 0.62500 0.12500 1.00000
  Au2 Au 0.87500 0.37500 0.87500 1.00000
  Zr1 Zr 0.32148 0.55621 0.80083 1.00000
  Zr2 Zr 0.32148 0.30083 0.05621 1.00000
  Zr3 Zr 0.05621 0.82148 0.32148 1.00000
  Zr4 Zr 0.80083 0.82148 0.32148 1.00000
  Zr5 Zr 0.32148 0.55621 0.32148 1.00000
  Zr6 Zr 0.32148 0.30083 0.32148 1.00000
  Zr7 Zr 0.80083 0.82148 0.05621 1.00000
  Zr8 Zr 0.05621 0.82148 0.80083 1.00000
  Zr9 Zr 0.80083 0.55621 0.32148 1.00000
  Zr10 Zr 0.05621 0.30083 0.32148 1.00000
  Zr11 Zr 0.32148 0.82148 0.80083 1.00000
  Zr12 Zr 0.32148 0.82148 0.05621 1.00000
  Zr13 Zr 0.67852 0.69917 0.94379 1.00000
  Zr14 Zr 0.67852 0.44379 0.19917 1.00000
  Zr15 Zr 0.94379 0.17852 0.67852 1.00000
  Zr16 Zr 0.19917 0.17852 0.67852 1.00000
  Zr17 Zr 0.67852 0.17852 0.94379 1.00000
  Zr18 Zr 0.67852 0.17852 0.19917 1.00000
  Zr19 Zr 0.19917 0.44379 0.67852 1.00000
  Zr20 Zr 0.94379 0.69917 0.67852 1.00000
  Zr21 Zr 0.19917 0.17852 0.94379 1.00000
  Zr22 Zr 0.94379 0.17852 0.19917 1.00000
  Zr23 Zr 0.67852 0.69917 0.67852 1.00000
  Zr24 Zr 0.67852 0.44379 0.67852 1.00000
  Zr25 Zr 0.48513 0.26487 0.48513 1.00000
  Zr26 Zr 0.76487 0.98513 0.76487 1.00000
  Zr27 Zr 0.76487 0.26487 0.48513 1.00000
  Zr28 Zr 0.48513 0.98513 0.76487 1.00000
  Zr29 Zr 0.48513 0.26487 0.76487 1.00000
  Zr30 Zr 0.76487 0.98513 0.48513 1.00000
  Zr31 Zr 0.51487 0.01487 0.23513 1.00000
  Zr32 Zr 0.23513 0.73513 0.51487 1.00000
  Zr33 Zr 0.23513 0.01487 0.23513 1.00000
  Zr34 Zr 0.51487 0.73513 0.51487 1.00000
  Zr35 Zr 0.51487 0.73513 0.23513 1.00000
  Zr36 Zr 0.23513 0.01487 0.51487 1.00000
  Zr37 Zr 0.00000 0.00000 0.00000 1.00000
  Zr38 Zr 0.00000 0.50000 0.50000 1.00000
  Zr39 Zr 0.50000 0.50000 0.00000 1.00000
  Zr40 Zr 0.00000 0.50000 0.00000 1.00000
  Zr41 Zr 0.50000 0.50000 0.50000 1.00000
  Zr42 Zr 0.50000 0.00000 0.00000 1.00000
  Zr43 Zr 0.00000 0.00000 0.50000 1.00000
  Zr44 Zr 0.50000 0.00000 0.50000 1.00000
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