Navigation

HEAS Data Platform · Materials Science Database

Zr2Al5Cu

Alexandria ALEX

Alex-ID: agm005492091 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zr2Al5Cu
Alex-ID
agm005492091
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.90
ų
Cell a
7.4507
Å
Cell b
7.4507
Å
Cell c
7.4507
Å
α angle
144.62
°
β angle
144.62
°
γ angle
50.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al5Cu
Zr
2.00 · 25.0%
Al
5.00 · 62.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
-0.2314
eV/atom
Corrected total energy
-41.8351
eV
Raw total energy
-41.8351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
4.5381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Zr2Al5Cu

Computed at

2023-03-18 07:59:07.648918

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: agm005492091).

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 agm005492091
data_agm005492091
_cell_length_a     7.45068
_cell_length_b     7.45068
_cell_length_c     7.45068
_cell_angle_alpha  144.62478
_cell_angle_beta   144.62478
_cell_angle_gamma  50.89404
_cell_volume       137.90497
_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 0.25153 0.25153 0.00000 1.00000
  Zr2 Zr 0.74847 0.74847 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.10706 0.60706 0.50000 1.00000
  Al3 Al 0.60706 0.10706 0.50000 1.00000
  Al4 Al 0.89294 0.39294 0.50000 1.00000
  Al5 Al 0.39294 0.89294 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Get direct link