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Zr6AlCu

Alexandria ALEX

Alex-ID: agm005491877 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr6AlCu
Alex-ID
agm005491877
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.70
ų
Cell a
4.1754
Å
Cell b
4.1754
Å
Cell c
10.5942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6AlCu
Zr
6.00 · 75.0%
Al
1.00 · 12.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.6051
eV/atom
Formation energy
0.4147
eV/atom
Corrected total energy
-55.8765
eV
Raw total energy
-55.8764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.2808
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_37_spg123

Decomposition

Zr3Al Zr Zr2Cu

Computed at

2023-03-18 08:03:37.540541

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: agm005491877).

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 agm005491877
data_agm005491877
_cell_length_a     4.17544
_cell_length_b     4.17544
_cell_length_c     10.59417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.70242
_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 0.50000 0.11787 1.00000
  Zr2 Zr 0.50000 0.50000 0.88213 1.00000
  Zr3 Zr 0.00000 0.50000 0.33497 1.00000
  Zr4 Zr 0.50000 0.00000 0.33497 1.00000
  Zr5 Zr 0.00000 0.50000 0.66503 1.00000
  Zr6 Zr 0.50000 0.00000 0.66503 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
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