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Zr2AlCu2

Alexandria ALEX

Alex-ID: agm005507178 · Space group: Fddd (#70)

Basic Information

Formula
Zr2AlCu2
Alex-ID
agm005507178
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
170.89
ų
Cell a
5.3987
Å
Cell b
5.3987
Å
Cell c
8.4367
Å
α angle
60.22
°
β angle
60.22
°
γ angle
57.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlCu2
Zr
4.00 · 40.0%
Al
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.1168
eV/atom
Corrected total energy
-59.4918
eV
Raw total energy
-59.4918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
4.3489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1005_spg70

Decomposition

ZrAlCu Zr7Cu10 Zr2Cu

Computed at

2023-03-19 17:11:15.877878

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: agm005507178).

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 agm005507178
data_agm005507178
_cell_length_a     5.39867
_cell_length_b     5.39867
_cell_length_c     8.43667
_cell_angle_alpha  60.21661
_cell_angle_beta   60.21661
_cell_angle_gamma  57.49878
_cell_volume       170.88547
_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 0.76273 0.01366 0.97402 1.00000
  Zr2 Zr 0.98634 0.23727 0.52598 1.00000
  Zr3 Zr 0.23727 0.98634 0.02598 1.00000
  Zr4 Zr 0.01366 0.76273 0.47402 1.00000
  Al1 Al 0.62462 0.37538 0.25000 1.00000
  Al2 Al 0.37538 0.62462 0.75000 1.00000
  Cu1 Cu 0.57648 0.82545 0.35010 1.00000
  Cu2 Cu 0.17455 0.42352 0.14990 1.00000
  Cu3 Cu 0.42352 0.17455 0.64990 1.00000
  Cu4 Cu 0.82545 0.57648 0.85010 1.00000
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