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Al2(CuSi)3

Alexandria ALEX

Alex-ID: agm005496927 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Al2(CuSi)3
Alex-ID
agm005496927
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
117.19
ų
Cell a
6.7600
Å
Cell b
6.7600
Å
Cell c
2.9612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(CuSi)3
Al
2.00 · 25.0%
Cu
3.00 · 37.5%
Si
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3027
eV/atom
Formation energy
0.1879
eV/atom
Corrected total energy
-34.7371
eV
Raw total energy
-34.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

Al9Cu13 Al4Cu9 Si

Computed at

2023-03-18 07:47:28.561825

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: agm005496927).

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 agm005496927
data_agm005496927
_cell_length_a     6.75995
_cell_length_b     6.75995
_cell_length_c     2.96123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.18965
_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 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Cu1 Cu 0.77331 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.77331 0.00000 1.00000
  Cu3 Cu 0.22669 0.22669 0.00000 1.00000
  Si1 Si 0.33151 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.33151 0.50000 1.00000
  Si3 Si 0.66849 0.66849 0.50000 1.00000
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