Navigation

HEAS Data Platform · Materials Science Database

Y2Al6Cu2Ge3

Alexandria ALEX

Alex-ID: agm009166343 · Space group: I4mm (#107)

Basic Information

Formula
Y2Al6Cu2Ge3
Alex-ID
agm009166343
Elements
4
Sites
13
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
237.79
ų
Cell a
14.6452
Å
Cell b
14.6452
Å
Cell c
14.6452
Å
α angle
164.03
°
β angle
164.03
°
γ angle
22.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Al6Cu2Ge3
Y
2.00 · 15.4%
Al
6.00 · 46.2%
Cu
2.00 · 15.4%
Ge
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-61.6462
eV
Raw total energy
-61.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.1628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D6_7_spg107

Decomposition

Y2AlGe3 Y(AlGe)2 YAl8Cu4Ge YAlGe

Computed at

2024-05-01 21:55:57.442873

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: agm009166343).

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 agm009166343
data_agm009166343
_cell_length_a     14.64518
_cell_length_b     14.64518
_cell_length_c     14.64518
_cell_angle_alpha  164.02797
_cell_angle_beta   164.02797
_cell_angle_gamma  22.66223
_cell_volume       237.79162
_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 0.85202 0.85202 0.00000 1.00000
  Y2 Y 0.15246 0.15246 0.00000 1.00000
  Al1 Al 0.94455 0.44455 0.50000 1.00000
  Al2 Al 0.44455 0.94455 0.50000 1.00000
  Al3 Al 0.04436 0.54436 0.50000 1.00000
  Al4 Al 0.54436 0.04436 0.50000 1.00000
  Al5 Al 0.75493 0.25493 0.50000 1.00000
  Al6 Al 0.25493 0.75493 0.50000 1.00000
  Cu1 Cu 0.99660 0.99660 0.00000 1.00000
  Cu2 Cu 0.39625 0.39625 0.00000 1.00000
  Ge1 Ge 0.60322 0.60322 0.00000 1.00000
  Ge2 Ge 0.31405 0.31405 0.00000 1.00000
  Ge3 Ge 0.69773 0.69773 0.00000 1.00000
Get direct link