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Zr2Al2Cu

Alexandria ALEX

Alex-ID: agm005505211 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Zr2Al2Cu
Alex-ID
agm005505211
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
206.59
ų
Cell a
3.7551
Å
Cell b
3.7551
Å
Cell c
14.6509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al2Cu
Zr
4.00 · 40.0%
Al
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7253
eV/atom
Formation energy
0.2830
eV/atom
Corrected total energy
-54.6641
eV
Raw total energy
-54.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.3287
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_1017_spg129

Decomposition

ZrAlCu Zr2Al3Cu Zr4Al3

Computed at

2023-03-19 16:24:30.065492

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: agm005505211).

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 agm005505211
data_agm005505211
_cell_length_a     3.75511
_cell_length_b     3.75511
_cell_length_c     14.65089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.59024
_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
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.65546 1.00000
  Zr4 Zr 0.00000 0.50000 0.34454 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.84498 1.00000
  Al4 Al 0.00000 0.50000 0.15502 1.00000
  Cu1 Cu 0.50000 0.00000 0.17098 1.00000
  Cu2 Cu 0.00000 0.50000 0.82902 1.00000
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