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Y2AlZn2Cu5

Alexandria ALEX

Alex-ID: agm005135486 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2AlZn2Cu5
Alex-ID
agm005135486
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
332.52
ų
Cell a
3.5150
Å
Cell b
9.7263
Å
Cell c
9.7263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlZn2Cu5
Y
4.00 · 20.0%
Al
2.00 · 10.0%
Zn
4.00 · 20.0%
Cu
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.1300
eV/atom
Corrected total energy
-82.6553
eV
Raw total energy
-82.6553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.4753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

YZn2Cu3 YZn2 YCu2 Y6Al7Cu16

Computed at

2022-07-14 11:56:49.828686

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: agm005135486).

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 agm005135486
data_agm005135486
_cell_length_a     3.51496
_cell_length_b     9.72625
_cell_length_c     9.72625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.51520
_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
  Y1 Y 0.00000 0.67936 0.17936 1.00000
  Y2 Y 0.00000 0.32064 0.82064 1.00000
  Y3 Y 0.00000 0.17936 0.32064 1.00000
  Y4 Y 0.00000 0.82064 0.67936 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.12027 0.62027 1.00000
  Zn2 Zn 0.00000 0.87973 0.37973 1.00000
  Zn3 Zn 0.00000 0.62027 0.87973 1.00000
  Zn4 Zn 0.00000 0.37973 0.12027 1.00000
  Cu1 Cu 0.50000 0.19315 0.05039 1.00000
  Cu2 Cu 0.50000 0.80685 0.94961 1.00000
  Cu3 Cu 0.50000 0.05039 0.80685 1.00000
  Cu4 Cu 0.50000 0.69315 0.44961 1.00000
  Cu5 Cu 0.50000 0.94961 0.19315 1.00000
  Cu6 Cu 0.50000 0.30685 0.55039 1.00000
  Cu7 Cu 0.50000 0.55039 0.69315 1.00000
  Cu8 Cu 0.50000 0.44961 0.30685 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
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