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Al2ZnCu3

Alexandria ALEX

Alex-ID: agm005778964 · Space group: Imma (#74)

Basic Information

Formula
Al2ZnCu3
Alex-ID
agm005778964
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
157.93
ų
Cell a
4.1974
Å
Cell b
7.2970
Å
Cell c
7.2970
Å
α angle
120.09
°
β angle
106.75
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnCu3
Al
4.00 · 33.3%
Zn
2.00 · 16.7%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.1295
eV/atom
Corrected total energy
-44.0524
eV
Raw total energy
-44.0524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Al9Cu13 Zn3Cu AlCu

Computed at

2023-08-07 02:54:10.361332

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: agm005778964).

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 agm005778964
data_agm005778964
_cell_length_a     4.19737
_cell_length_b     7.29702
_cell_length_c     7.29702
_cell_angle_alpha  120.08716
_cell_angle_beta   106.74923
_cell_angle_gamma  106.74922
_cell_volume       157.92661
_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 0.25000 0.08374 0.91626 1.00000
  Al2 Al 0.25000 0.74780 0.25220 1.00000
  Al3 Al 0.75000 0.91626 0.08374 1.00000
  Al4 Al 0.75000 0.25220 0.74780 1.00000
  Zn1 Zn 0.25000 0.41854 0.58146 1.00000
  Zn2 Zn 0.75000 0.58146 0.41854 1.00000
  Cu1 Cu 0.50562 0.84059 0.67156 1.00000
  Cu2 Cu 0.00562 0.67156 0.84059 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.49438 0.15941 0.32844 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.99438 0.32844 0.15941 1.00000
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