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AlZn5Cu6

Alexandria ALEX

Alex-ID: agm006090367 · Space group: Cmmm (#65)

Basic Information

Formula
AlZn5Cu6
Alex-ID
agm006090367
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.87
ų
Cell a
4.2120
Å
Cell b
5.8813
Å
Cell c
6.6737
Å
α angle
90.00
°
β angle
71.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn5Cu6
Zn
5.00 · 41.7%
Al
1.00 · 8.3%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-36.0381
eV
Raw total energy
-36.0381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

AlCu3 Al4Cu9 Zn8Cu5

Computed at

2023-08-17 12:42:46.164917

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: agm006090367).

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 agm006090367
data_agm006090367
_cell_length_a     4.21201
_cell_length_b     5.88126
_cell_length_c     6.67367
_cell_angle_alpha  89.99965
_cell_angle_beta   71.60478
_cell_angle_gamma  89.99891
_cell_volume       156.87244
_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 0.66739 0.50000 0.66521 1.00000
  Zn2 Zn 0.33238 0.00000 0.33524 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66762 1.00000 0.66476 1.00000
  Zn5 Zn 0.33261 0.50000 0.33479 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.83446 0.75074 0.33105 1.00000
  Cu2 Cu 0.83449 0.24926 0.33105 1.00000
  Cu3 Cu 0.49999 0.24820 1.00000 1.00000
  Cu4 Cu 0.50001 0.75180 0.00000 1.00000
  Cu5 Cu 0.16551 0.75074 0.66895 1.00000
  Cu6 Cu 0.16554 0.24926 0.66895 1.00000
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