Navigation

HEAS Data Platform · Materials Science Database

Y5Al4

Alexandria ALEX

Alex-ID: agm005502622 · Space group: I4/mmm (#139)

Basic Information

Formula
Y5Al4
Alex-ID
agm005502622
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.10
ų
Cell a
7.2091
Å
Cell b
7.2091
Å
Cell c
7.2091
Å
α angle
96.01
°
β angle
96.01
°
γ angle
142.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Al4
Y
5.00 · 55.6%
Al
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2745
eV/atom
Formation energy
-0.1236
eV/atom
Corrected total energy
-48.4102
eV
Raw total energy
-48.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9353
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

YAl Y2Al

Computed at

2023-03-19 11:41:10.932901

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: agm005502622).

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 agm005502622
data_agm005502622
_cell_length_a     7.20907
_cell_length_b     7.20907
_cell_length_c     7.20907
_cell_angle_alpha  96.01177
_cell_angle_beta   96.01177
_cell_angle_gamma  142.23548
_cell_volume       217.10075
_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 0.00000 0.00000 1.00000
  Y2 Y 0.67348 0.67348 0.34695 1.00000
  Y3 Y 0.32652 0.32652 0.65305 1.00000
  Y4 Y 0.32652 0.67348 0.00000 1.00000
  Y5 Y 0.67348 0.32652 0.00000 1.00000
  Al1 Al 0.65194 0.00000 0.65194 1.00000
  Al2 Al 0.34806 0.00000 0.34806 1.00000
  Al3 Al 0.00000 0.65194 0.65194 1.00000
  Al4 Al 0.00000 0.34806 0.34806 1.00000
Get direct link