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Y2Al8Cu5Si2

Alexandria ALEX

Alex-ID: agm009235249 · Space group: Cmmm (#65)

Basic Information

Formula
Y2Al8Cu5Si2
Alex-ID
agm009235249
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
287.03
ų
Cell a
17.5183
Å
Cell b
17.5183
Å
Cell c
4.0759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al8Cu5Si2
Y
2.00 · 11.8%
Al
8.00 · 47.1%
Cu
5.00 · 29.4%
Si
2.00 · 11.8%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.3701
eV/atom
Corrected total energy
-80.8272
eV
Raw total energy
-80.8272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

Y2Al4Cu3Si2 YAl7Cu5 YAl8Cu4Si Y(CuSi)2

Computed at

2024-11-15 11:15:03.536434

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: agm009235249).

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 agm009235249
data_agm009235249
_cell_length_a     17.51834
_cell_length_b     17.51834
_cell_length_c     4.07593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.73431
_cell_volume       287.03366
_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 0.70098 0.29902 0.50000 1.00000
  Y2 Y 0.29902 0.70098 0.50000 1.00000
  Al1 Al 0.62589 0.37411 0.00000 1.00000
  Al2 Al 0.37411 0.62589 0.00000 1.00000
  Al3 Al 0.87388 0.12612 0.50000 1.00000
  Al4 Al 0.12612 0.87388 0.50000 1.00000
  Al5 Al 0.95801 0.04199 0.50000 1.00000
  Al6 Al 0.04199 0.95801 0.50000 1.00000
  Al7 Al 0.54227 0.45773 0.00000 1.00000
  Al8 Al 0.45773 0.54227 0.00000 1.00000
  Cu1 Cu 0.83356 0.16644 0.00000 1.00000
  Cu2 Cu 0.16644 0.83356 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.58341 0.41659 0.50000 1.00000
  Cu5 Cu 0.41659 0.58341 0.50000 1.00000
  Si1 Si 0.76817 0.23183 0.00000 1.00000
  Si2 Si 0.23183 0.76817 0.00000 1.00000
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