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Zr5AlCu2

Alexandria ALEX

Alex-ID: agm005491760 · Space group: Immm (#71)

Basic Information

Formula
Zr5AlCu2
Alex-ID
agm005491760
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.90
ų
Cell a
8.2483
Å
Cell b
8.2483
Å
Cell c
8.2483
Å
α angle
157.61
°
β angle
130.49
°
γ angle
54.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5AlCu2
Zr
5.00 · 62.5%
Al
1.00 · 12.5%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-55.0196
eV
Raw total energy
-55.0196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

ZrAlCu Zr4Al3 Zr2Cu

Computed at

2023-03-18 08:18:09.791147

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: agm005491760).

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 agm005491760
data_agm005491760
_cell_length_a     8.24828
_cell_length_b     8.24828
_cell_length_c     8.24828
_cell_angle_alpha  157.60969
_cell_angle_beta   130.48613
_cell_angle_gamma  54.97916
_cell_volume       161.89600
_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 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.90179 0.63278 0.26901 1.00000
  Zr3 Zr 0.09821 0.36722 0.73099 1.00000
  Zr4 Zr 0.36377 0.63278 0.73099 1.00000
  Zr5 Zr 0.63623 0.36722 0.26901 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.71435 0.21435 0.50000 1.00000
  Cu2 Cu 0.28565 0.78565 0.50000 1.00000
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