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Zr2AlCu5

Alexandria ALEX

Alex-ID: agm005491491 · Space group: Immm (#71)

Basic Information

Formula
Zr2AlCu5
Alex-ID
agm005491491
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.69
ų
Cell a
7.5928
Å
Cell b
7.5928
Å
Cell c
7.5928
Å
α angle
154.69
°
β angle
137.61
°
γ angle
50.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlCu5
Zr
2.00 · 25.0%
Al
1.00 · 12.5%
Cu
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-41.5735
eV
Raw total energy
-41.5735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
3.9394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

ZrAlCu Zr3Cu8 Zr6Al7Cu16

Computed at

2023-03-18 09:03:35.030751

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: agm005491491).

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 agm005491491
data_agm005491491
_cell_length_a     7.59282
_cell_length_b     7.59282
_cell_length_c     7.59282
_cell_angle_alpha  154.68580
_cell_angle_beta   137.61444
_cell_angle_gamma  50.01390
_cell_volume       125.69305
_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 0.72867 0.22867 0.50000 1.00000
  Zr2 Zr 0.27133 0.77133 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.84687 0.59705 0.24982 1.00000
  Cu3 Cu 0.15313 0.40295 0.75018 1.00000
  Cu4 Cu 0.34723 0.59705 0.75018 1.00000
  Cu5 Cu 0.65277 0.40295 0.24982 1.00000
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