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AlZn2Cu5

Alexandria ALEX

Alex-ID: agm037339775 · Space group: Fmm2 (#42)

Basic Information

Formula
AlZn2Cu5
Alex-ID
agm037339775
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
102.37
ų
Cell a
6.2036
Å
Cell b
5.2584
Å
Cell c
5.0050
Å
α angle
74.33
°
β angle
54.70
°
γ angle
50.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn2Cu5
Al
1.00 · 12.5%
Zn
2.00 · 25.0%
Cu
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-27.6848
eV
Raw total energy
-27.6848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0710
eV
DOS at Fermi level
2.8102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_500_spg107

Decomposition

AlCu3 Zn8Cu5 Cu

Computed at

2025-07-01 15:49:07

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: agm037339775).

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 agm037339775
data_agm037339775
_cell_length_a     6.20358
_cell_length_b     5.25843
_cell_length_c     5.00497
_cell_angle_alpha  74.33063
_cell_angle_beta   54.70043
_cell_angle_gamma  50.96894
_cell_volume       102.36941
_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 0.74663 0.74663 0.25337 1.00000
  Zn1 Zn 0.81939 0.30841 0.69159 1.00000
  Zn2 Zn 0.30841 0.81939 0.18061 1.00000
  Cu1 Cu 0.31586 0.31586 0.18414 1.00000
  Cu2 Cu 0.73369 0.24681 0.26631 1.00000
  Cu3 Cu 0.24681 0.73369 0.75319 1.00000
  Cu4 Cu 0.81586 0.81586 0.68414 1.00000
  Cu5 Cu 0.24197 0.24197 0.75803 1.00000
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