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Al2CuSi

Alexandria ALEX

Alex-ID: agm005491569 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Al2CuSi
Alex-ID
agm005491569
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
132.92
ų
Cell a
3.9208
Å
Cell b
3.9208
Å
Cell c
9.9826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuSi
Al
4.00 · 50.0%
Cu
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-33.8801
eV
Raw total energy
-33.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.7995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7190_spg164

Decomposition

Al2Cu Si

Computed at

2023-03-20 07:50:41.893485

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: agm005491569).

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 agm005491569
data_agm005491569
_cell_length_a     3.92084
_cell_length_b     3.92084
_cell_length_c     9.98264
_cell_angle_alpha  89.99747
_cell_angle_beta   89.99747
_cell_angle_gamma  60.01442
_cell_volume       132.92203
_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 0.33326 0.33326 0.92049 1.00000
  Al2 Al 0.66674 0.66674 0.07951 1.00000
  Al3 Al 0.33350 0.33350 0.41670 1.00000
  Al4 Al 0.66650 0.66650 0.58330 1.00000
  Cu1 Cu 0.33307 0.33307 0.67360 1.00000
  Cu2 Cu 0.66693 0.66693 0.32640 1.00000
  Si1 Si 0.00027 0.00027 0.23936 1.00000
  Si2 Si 0.99973 0.99973 0.76064 1.00000
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