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Al5Zn3

Alexandria ALEX

Alex-ID: agm010176547 · Space group: R-3m (#166)

Basic Information

Formula
Al5Zn3
Alex-ID
agm010176547
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.37
ų
Cell a
8.1762
Å
Cell b
8.1762
Å
Cell c
8.1762
Å
α angle
31.61
°
β angle
31.61
°
γ angle
31.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Zn3
Al
5.00 · 62.5%
Zn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
0.1315
eV/atom
Corrected total energy
-21.5107
eV
Raw total energy
-21.5107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_40_spg166

Decomposition

Al6Zn Al3Zn4

Computed at

2024-03-02 23:34:31.240802

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: agm010176547).

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 agm010176547
data_agm010176547
_cell_length_a     8.17621
_cell_length_b     8.17621
_cell_length_c     8.17621
_cell_angle_alpha  31.61478
_cell_angle_beta   31.61478
_cell_angle_gamma  31.61478
_cell_volume       133.36802
_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
  Al2 Al 0.75445 0.75445 0.75445 1.00000
  Al3 Al 0.62240 0.62240 0.62240 1.00000
  Al4 Al 0.37760 0.37760 0.37760 1.00000
  Al5 Al 0.24555 0.24555 0.24555 1.00000
  Zn1 Zn 0.12527 0.12527 0.12527 1.00000
  Zn2 Zn 0.87473 0.87473 0.87473 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
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