Navigation

HEAS Data Platform · Materials Science Database

Y2Al2Si

Alexandria ALEX

Alex-ID: agm002954986 · Space group: P4/mbm (#127)

Basic Information

Formula
Y2Al2Si
Alex-ID
agm002954986
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
218.10
ų
Cell a
6.9048
Å
Cell b
6.9048
Å
Cell c
4.5747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al2Si
Y
4.00 · 40.0%
Si
2.00 · 20.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
-0.4339
eV/atom
Corrected total energy
-56.0190
eV
Raw total energy
-56.0190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

YAl2 YSi

Computed at

2017-11-06 13:09:37

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: agm002954986).

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 agm002954986
data_agm002954986
_cell_length_a     6.90475
_cell_length_b     6.90475
_cell_length_c     4.57475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.10390
_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 0.17114 0.67114 0.50000 1.00000
  Y2 Y 0.67114 0.82886 0.50000 1.00000
  Y3 Y 0.82886 0.32886 0.50000 1.00000
  Y4 Y 0.32886 0.17114 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.36688 0.86688 0.00000 1.00000
  Al2 Al 0.86688 0.63312 0.00000 1.00000
  Al3 Al 0.63312 0.13312 0.00000 1.00000
  Al4 Al 0.13312 0.36688 0.00000 1.00000
Get direct link