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Al5Zn3

Alexandria ALEX

Alex-ID: agm010199308 · Space group: Pmm2 (#25)

Basic Information

Formula
Al5Zn3
Alex-ID
agm010199308
Elements
2
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
129.57
ų
Cell a
4.1105
Å
Cell b
5.7415
Å
Cell c
5.4901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
0.0379
eV/atom
Corrected total energy
-22.2589
eV
Raw total energy
-22.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_414_spg35

Decomposition

Al6Zn Al3Zn4

Computed at

2024-03-10 01:10:06.122383

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: agm010199308).

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 agm010199308
data_agm010199308
_cell_length_a     4.11053
_cell_length_b     5.74152
_cell_length_c     5.49009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.56995
_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 0.50000 0.24875 0.50132 1.00000
  Al2 Al 0.00000 0.50000 0.25062 1.00000
  Al3 Al 0.00000 0.50000 0.75315 1.00000
  Al4 Al 0.50000 0.75125 0.50132 1.00000
  Al5 Al 0.00000 0.00000 0.24537 1.00000
  Zn1 Zn 0.50000 0.75194 0.99962 1.00000
  Zn2 Zn 0.00000 0.00000 0.74899 1.00000
  Zn3 Zn 0.50000 0.24806 0.99962 1.00000
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