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AlCu2Si3

Alexandria ALEX

Alex-ID: agm005420122 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AlCu2Si3
Alex-ID
agm005420122
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
82.67
ų
Cell a
6.0833
Å
Cell b
6.0833
Å
Cell c
3.8636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu2Si3
Al
1.00 · 16.7%
Cu
2.00 · 33.3%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3129
eV/atom
Formation energy
0.2269
eV/atom
Corrected total energy
-26.9731
eV
Raw total energy
-26.9731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Al9Cu13 Al4Cu9 Si

Computed at

2023-03-18 05:14:16.380256

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: agm005420122).

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 agm005420122
data_agm005420122
_cell_length_a     6.08331
_cell_length_b     6.08331
_cell_length_c     3.86357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.67475
_cell_volume       82.67227
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.17079 0.82921 0.50000 1.00000
  Cu2 Cu 0.82921 0.17079 0.50000 1.00000
  Si1 Si 0.33232 0.66768 0.00000 1.00000
  Si2 Si 0.66768 0.33232 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.50000 1.00000
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