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ZrAlCu2

Alexandria ALEX

Alex-ID: agm005491875 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
ZrAlCu2
Alex-ID
agm005491875
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
128.98
ų
Cell a
4.1593
Å
Cell b
4.1593
Å
Cell c
8.6085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlCu2
Zr
2.00 · 25.0%
Al
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-42.0054
eV
Raw total energy
-42.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
5.4983
Total magnetisation
0.6156
μB

Additional Information

Prototype ID

ABC2_136_spg164

Decomposition

Zr3Cu8 ZrAlCu Zr6Al7Cu16

Computed at

2023-03-18 08:03:51.313683

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: agm005491875).

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 agm005491875
data_agm005491875
_cell_length_a     4.15934
_cell_length_b     4.15934
_cell_length_c     8.60855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.97619
_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 0.66667 0.33333 0.61538 1.00000
  Zr2 Zr 0.33333 0.66667 0.38462 1.00000
  Al1 Al 0.00000 0.00000 0.16678 1.00000
  Al2 Al 0.00000 0.00000 0.83322 1.00000
  Cu1 Cu 0.66667 0.33333 0.94955 1.00000
  Cu2 Cu 0.33333 0.66667 0.05045 1.00000
  Cu3 Cu 0.66667 0.33333 0.24474 1.00000
  Cu4 Cu 0.33333 0.66667 0.75526 1.00000
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