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Al2CuSi4

Alexandria ALEX

Alex-ID: agm005486006 · Space group: P3m1 (#156)

Basic Information

Formula
Al2CuSi4
Alex-ID
agm005486006
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
133.13
ų
Cell a
3.6196
Å
Cell b
3.6196
Å
Cell c
11.7331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuSi4
Al
2.00 · 28.6%
Cu
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4601
eV/atom
Formation energy
0.3937
eV/atom
Corrected total energy
-30.5871
eV
Raw total energy
-30.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

Al2Cu Si

Computed at

2023-03-17 22:24:25.254454

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: agm005486006).

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 agm005486006
data_agm005486006
_cell_length_a     3.61964
_cell_length_b     3.61964
_cell_length_c     11.73310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       133.12968
_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 0.66667 0.33333 0.04824 1.00000
  Al2 Al 0.33333 0.66667 0.38786 1.00000
  Cu1 Cu 0.00000 0.00000 0.71541 1.00000
  Si1 Si 0.00000 0.00000 0.92244 1.00000
  Si2 Si 0.00000 0.00000 0.52084 1.00000
  Si3 Si 0.66667 0.33333 0.25762 1.00000
  Si4 Si 0.66667 0.33333 0.81558 1.00000
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