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ZrAlCu

Alexandria ALEX

Alex-ID: agm003032811 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrAlCu
Alex-ID
agm003032811
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
98.87
ų
Cell a
5.2814
Å
Cell b
5.1772
Å
Cell c
5.1769
Å
α angle
59.75
°
β angle
59.32
°
γ angle
59.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlCu
Zr
2.00 · 33.3%
Al
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.3833
eV/atom
Corrected total energy
-35.2073
eV
Raw total energy
-35.2073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
4.8744
Total magnetisation
1.4166
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ZrAlCu

Computed at

2015-06-10 15:22:38

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: agm003032811).

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 agm003032811
data_agm003032811
_cell_length_a     5.28136
_cell_length_b     5.17722
_cell_length_c     5.17686
_cell_angle_alpha  59.75314
_cell_angle_beta   59.32011
_cell_angle_gamma  59.32602
_cell_volume       98.87216
_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 0.55490 0.15484 0.27453 1.00000
  Zr2 Zr 0.30656 0.90319 0.02287 1.00000
  Al1 Al 0.93072 0.52899 0.64878 1.00000
  Al2 Al 0.43078 0.52904 0.64862 1.00000
  Cu1 Cu 0.93090 0.52896 0.14872 1.00000
  Cu2 Cu 0.93071 0.02898 0.64873 1.00000
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