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Al3Zn5

Alexandria ALEX

Alex-ID: agm007959902 · Space group: P4/mmm (#123)

Basic Information

Formula
Al3Zn5
Alex-ID
agm007959902
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
125.97
ų
Cell a
2.8114
Å
Cell b
2.8114
Å
Cell c
15.9370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Zn5
Al
3.00 · 37.5%
Zn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-17.4637
eV
Raw total energy
-17.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_5_spg123

Decomposition

Al3Zn4 Zn

Computed at

2024-03-02 23:03:38.066586

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: agm007959902).

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 agm007959902
data_agm007959902
_cell_length_a     2.81143
_cell_length_b     2.81143
_cell_length_c     15.93701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.96871
_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 0.12723 1.00000
  Al2 Al 0.00000 0.00000 0.87277 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.25173 1.00000
  Zn2 Zn 0.00000 0.00000 0.62528 1.00000
  Zn3 Zn 0.00000 0.00000 0.37472 1.00000
  Zn4 Zn 0.50000 0.50000 0.74827 1.00000
  Zn5 Zn 0.50000 0.50000 0.00000 1.00000
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