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Al5CuSi2

Alexandria ALEX

Alex-ID: agm005491577 · Space group: Immm (#71)

Basic Information

Formula
Al5CuSi2
Alex-ID
agm005491577
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
133.19
ų
Cell a
7.2432
Å
Cell b
7.2432
Å
Cell c
7.2432
Å
α angle
150.38
°
β angle
134.48
°
γ angle
55.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5CuSi2
Al
5.00 · 62.5%
Cu
1.00 · 12.5%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
0.1465
eV/atom
Corrected total energy
-32.5618
eV
Raw total energy
-32.5618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
3.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_55_spg71

Decomposition

Al2Cu Al Si

Computed at

2023-03-18 08:01:55.923711

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: agm005491577).

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 agm005491577
data_agm005491577
_cell_length_a     7.24323
_cell_length_b     7.24323
_cell_length_c     7.24323
_cell_angle_alpha  150.37779
_cell_angle_beta   134.47949
_cell_angle_gamma  55.25275
_cell_volume       133.19074
_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 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.35641 0.61838 0.73802 1.00000
  Al3 Al 0.64359 0.38162 0.26198 1.00000
  Al4 Al 0.88036 0.61838 0.26198 1.00000
  Al5 Al 0.11964 0.38162 0.73802 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.70481 0.20481 0.50000 1.00000
  Si2 Si 0.29519 0.79519 0.50000 1.00000
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