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ZrAl5Cu7

Alexandria ALEX

Alex-ID: agm005283768 · Space group: Imm2 (#44)

Basic Information

Formula
ZrAl5Cu7
Alex-ID
agm005283768
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
181.50
ų
Cell a
6.5324
Å
Cell b
6.5324
Å
Cell c
6.5324
Å
α angle
135.23
°
β angle
98.71
°
γ angle
97.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl5Cu7
Zr
1.00 · 7.7%
Al
5.00 · 38.5%
Cu
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.2579
eV/atom
Corrected total energy
-59.7487
eV
Raw total energy
-59.7487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
4.7738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

AlCu3 Zr(AlCu)6 Zr6Al7Cu16

Computed at

2023-05-06 12:43:16.133812

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: agm005283768).

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 agm005283768
data_agm005283768
_cell_length_a     6.53237
_cell_length_b     6.53237
_cell_length_c     6.53237
_cell_angle_alpha  135.23422
_cell_angle_beta   98.70804
_cell_angle_gamma  97.96737
_cell_volume       181.50344
_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
  Zr1 Zr 0.99800 0.99800 0.00000 1.00000
  Al1 Al 0.65878 0.65878 0.00000 1.00000
  Al2 Al 0.34660 0.34660 0.00000 1.00000
  Al3 Al 0.34837 0.00489 0.34348 1.00000
  Al4 Al 0.66140 0.00489 0.65652 1.00000
  Al5 Al 0.19391 0.69391 0.50000 1.00000
  Cu1 Cu 0.49919 0.50215 0.49826 1.00000
  Cu2 Cu 0.49919 0.00093 0.99704 1.00000
  Cu3 Cu 0.00389 0.50215 0.00296 1.00000
  Cu4 Cu 0.00389 0.00093 0.50174 1.00000
  Cu5 Cu 0.78922 0.28922 0.50000 1.00000
  Cu6 Cu 0.77361 0.49878 0.27482 1.00000
  Cu7 Cu 0.22396 0.49878 0.72518 1.00000
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