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Al(CuSi)2

Alexandria ALEX

Alex-ID: agm005507219 · Space group: C2/c (#15)

Basic Information

Formula
Al(CuSi)2
Alex-ID
agm005507219
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
145.39
ų
Cell a
4.6569
Å
Cell b
4.6569
Å
Cell c
8.3018
Å
α angle
69.53
°
β angle
69.53
°
γ angle
62.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(CuSi)2
Al
2.00 · 20.0%
Cu
4.00 · 40.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2696
eV/atom
Formation energy
0.1664
eV/atom
Corrected total energy
-44.1586
eV
Raw total energy
-44.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
3.7568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1005_spg70

Decomposition

Al9Cu13 Al4Cu9 Si

Computed at

2023-03-19 16:45:11.128311

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: agm005507219).

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 agm005507219
data_agm005507219
_cell_length_a     4.65693
_cell_length_b     4.65693
_cell_length_c     8.30178
_cell_angle_alpha  69.52725
_cell_angle_beta   69.52725
_cell_angle_gamma  62.22142
_cell_volume       145.39356
_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
  Al1 Al 0.78126 0.21874 0.25000 1.00000
  Al2 Al 0.21874 0.78126 0.75000 1.00000
  Cu1 Cu 0.76150 0.92160 0.03884 1.00000
  Cu2 Cu 0.07840 0.23850 0.46116 1.00000
  Cu3 Cu 0.23850 0.07840 0.96116 1.00000
  Cu4 Cu 0.92160 0.76150 0.53884 1.00000
  Si1 Si 0.56263 0.74099 0.37819 1.00000
  Si2 Si 0.25901 0.43737 0.12181 1.00000
  Si3 Si 0.43737 0.25901 0.62181 1.00000
  Si4 Si 0.74099 0.56263 0.87819 1.00000
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