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AlZn5

Alexandria ALEX

Alex-ID: agm069934534 · Space group: C2/m (#12)

Basic Information

Formula
AlZn5
Alex-ID
agm069934534
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.29
ų
Cell a
6.1238
Å
Cell b
6.1238
Å
Cell c
5.9676
Å
α angle
77.79
°
β angle
102.21
°
γ angle
154.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn5
Al
1.00 · 16.7%
Zn
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-10.0293
eV
Raw total energy
-10.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_209_spg8

Decomposition

Al3Zn4 Zn

Computed at

2025-04-15 15:41:59

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: agm069934534).

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 agm069934534
data_agm069934534
_cell_length_a     6.12379
_cell_length_b     6.12379
_cell_length_c     5.96762
_cell_angle_alpha  77.79353
_cell_angle_beta   102.20647
_cell_angle_gamma  154.72236
_cell_volume       93.28933
_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 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.33335 0.66665 0.66267 1.00000
  Zn3 Zn 0.33164 0.66836 0.16987 1.00000
  Zn4 Zn 0.66665 0.33335 0.33733 1.00000
  Zn5 Zn 0.66836 0.33164 0.83013 1.00000
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