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Al2CuSi2

Alexandria ALEX

Alex-ID: agm005507249 · Space group: C2/c (#15)

Basic Information

Formula
Al2CuSi2
Alex-ID
agm005507249
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
156.64
ų
Cell a
5.8869
Å
Cell b
5.8869
Å
Cell c
5.7127
Å
α angle
87.60
°
β angle
87.60
°
γ angle
52.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuSi2
Al
4.00 · 40.0%
Cu
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
0.1022
eV/atom
Corrected total energy
-43.9719
eV
Raw total energy
-43.9719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2165_spg15

Decomposition

Al2Cu Si

Computed at

2023-03-19 16:45:24.879812

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: agm005507249).

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 agm005507249
data_agm005507249
_cell_length_a     5.88688
_cell_length_b     5.88688
_cell_length_c     5.71271
_cell_angle_alpha  87.59954
_cell_angle_beta   87.59954
_cell_angle_gamma  52.37920
_cell_volume       156.63934
_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 0.78695 0.95124 0.93472 1.00000
  Al2 Al 0.04876 0.21305 0.56528 1.00000
  Al3 Al 0.21305 0.04876 0.06528 1.00000
  Al4 Al 0.95124 0.78695 0.43472 1.00000
  Cu1 Cu 0.72448 0.27552 0.25000 1.00000
  Cu2 Cu 0.27552 0.72448 0.75000 1.00000
  Si1 Si 0.56598 0.71597 0.42918 1.00000
  Si2 Si 0.28403 0.43402 0.07082 1.00000
  Si3 Si 0.43402 0.28403 0.57082 1.00000
  Si4 Si 0.71597 0.56598 0.92918 1.00000
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