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ZrAl2Cu5

Alexandria ALEX

Alex-ID: agm005492095 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrAl2Cu5
Alex-ID
agm005492095
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.56
ų
Cell a
6.5993
Å
Cell b
6.5993
Å
Cell c
6.5993
Å
α angle
141.08
°
β angle
141.08
°
γ angle
56.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2Cu5
Zr
1.00 · 12.5%
Al
2.00 · 25.0%
Cu
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-37.5689
eV
Raw total energy
-37.5689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

AlCu3 Zr(AlCu)6 Zr6Al7Cu16

Computed at

2023-03-18 07:48:14.541355

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: agm005492095).

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 agm005492095
data_agm005492095
_cell_length_a     6.59930
_cell_length_b     6.59930
_cell_length_c     6.59930
_cell_angle_alpha  141.07703
_cell_angle_beta   141.07703
_cell_angle_gamma  56.22157
_cell_volume       112.55929
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25884 0.25884 0.00000 1.00000
  Al2 Al 0.74116 0.74116 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.13276 0.63276 0.50000 1.00000
  Cu3 Cu 0.63276 0.13276 0.50000 1.00000
  Cu4 Cu 0.86724 0.36724 0.50000 1.00000
  Cu5 Cu 0.36724 0.86724 0.50000 1.00000
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