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Y5Al2Zn3

Alexandria ALEX

Alex-ID: agm035296002 · Space group: P4/m (#83)

Basic Information

Formula
Y5Al2Zn3
Alex-ID
agm035296002
Elements
3
Sites
20
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
465.17
ų
Cell a
11.3884
Å
Cell b
11.3884
Å
Cell c
3.5866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Al2Zn3
Y
10.00 · 50.0%
Al
4.00 · 20.0%
Zn
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-95.0782
eV
Raw total energy
-95.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_887_spg83

Decomposition

Y3AlZn2 Y2AlZn

Computed at

2025-01-03 22:38:05

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: agm035296002).

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 agm035296002
data_agm035296002
_cell_length_a     11.38842
_cell_length_b     11.38842
_cell_length_c     3.58660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.16845
_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 0.90026 0.79979 0.50000 1.00000
  Y2 Y 0.09974 0.20021 0.50000 1.00000
  Y3 Y 0.79979 0.09974 0.50000 1.00000
  Y4 Y 0.30215 0.59885 0.50000 1.00000
  Y5 Y 0.20021 0.90026 0.50000 1.00000
  Y6 Y 0.69785 0.40115 0.50000 1.00000
  Y7 Y 0.40115 0.30215 0.50000 1.00000
  Y8 Y 0.59885 0.69785 0.50000 1.00000
  Y9 Y 0.50000 0.00000 0.50000 1.00000
  Y10 Y 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.89869 0.30020 0.00000 1.00000
  Al2 Al 0.10131 0.69980 0.00000 1.00000
  Al3 Al 0.30020 0.10131 0.00000 1.00000
  Al4 Al 0.69980 0.89869 0.00000 1.00000
  Zn1 Zn 0.39982 0.79987 0.00000 1.00000
  Zn2 Zn 0.60018 0.20013 0.00000 1.00000
  Zn3 Zn 0.79987 0.60018 0.00000 1.00000
  Zn4 Zn 0.20013 0.39982 0.00000 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
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