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Y5AlZn4

Alexandria ALEX

Alex-ID: agm003640100 · Space group: P4/mmm (#123)

Basic Information

Formula
Y5AlZn4
Alex-ID
agm003640100
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.92
ų
Cell a
3.5799
Å
Cell b
3.5799
Å
Cell c
18.0186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5AlZn4
Y
5.00 · 50.0%
Al
1.00 · 10.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-44.9230
eV
Raw total energy
-44.9230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.6250
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Y4AlZn3 YZn

Computed at

2022-04-06 04:19:36.879077

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: agm003640100).

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 agm003640100
data_agm003640100
_cell_length_a     3.57993
_cell_length_b     3.57993
_cell_length_c     18.01858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.92449
_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 0.50000 0.50000 0.10327 1.00000
  Y2 Y 0.50000 0.50000 0.30124 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.69876 1.00000
  Y5 Y 0.50000 0.50000 0.89673 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.20251 1.00000
  Zn2 Zn 0.00000 0.00000 0.40004 1.00000
  Zn3 Zn 0.00000 0.00000 0.59996 1.00000
  Zn4 Zn 0.00000 0.00000 0.79749 1.00000
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