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Al2Zn4Cu

Alexandria ALEX

Alex-ID: agm005879909 · Space group: Cc (#9)

Basic Information

Formula
Al2Zn4Cu
Alex-ID
agm005879909
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
230.84
ų
Cell a
7.6619
Å
Cell b
6.6568
Å
Cell c
6.7455
Å
α angle
74.03
°
β angle
55.39
°
γ angle
54.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn4Cu
Zn
8.00 · 57.1%
Al
4.00 · 28.6%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-32.5948
eV
Raw total energy
-32.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.4583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2559_spg9

Decomposition

Al2Cu Zn

Computed at

2023-10-19 21:35:35

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: agm005879909).

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 agm005879909
data_agm005879909
_cell_length_a     7.66189
_cell_length_b     6.65677
_cell_length_c     6.74553
_cell_angle_alpha  74.03081
_cell_angle_beta   55.39085
_cell_angle_gamma  54.85056
_cell_volume       230.84210
_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
  Zn1 Zn 0.01857 0.26527 0.82094 1.00000
  Zn2 Zn 0.88483 0.12099 0.59507 1.00000
  Zn3 Zn 0.14853 0.62157 0.09555 1.00000
  Zn4 Zn 0.69171 0.33368 0.29645 1.00000
  Zn5 Zn 0.23360 0.72747 0.66967 1.00000
  Zn6 Zn 0.64530 0.76517 0.32060 1.00000
  Zn7 Zn 0.11976 0.22728 0.16965 1.00000
  Zn8 Zn 0.42795 0.83446 0.79637 1.00000
  Al1 Al 0.32844 0.74849 0.24076 1.00000
  Al2 Al 0.43218 0.24900 0.74097 1.00000
  Al3 Al 0.76685 0.77490 0.85354 1.00000
  Al4 Al 0.35430 0.27523 0.35403 1.00000
  Cu1 Cu 0.89584 0.52809 0.52332 1.00000
  Cu2 Cu 0.80214 0.02842 0.02311 1.00000
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