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Al4Cu2Si

Alexandria ALEX

Alex-ID: agm005486008 · Space group: P3m1 (#156)

Basic Information

Formula
Al4Cu2Si
Alex-ID
agm005486008
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
140.38
ų
Cell a
4.0924
Å
Cell b
4.0924
Å
Cell c
9.6786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cu2Si
Al
4.00 · 57.1%
Cu
2.00 · 28.6%
Si
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3522
eV/atom
Formation energy
0.2194
eV/atom
Corrected total energy
-27.1891
eV
Raw total energy
-27.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.0623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_465_spg164

Decomposition

Al2Cu Si

Computed at

2023-03-17 22:28:42.234421

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: agm005486008).

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 agm005486008
data_agm005486008
_cell_length_a     4.09242
_cell_length_b     4.09242
_cell_length_c     9.67857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.37884
_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 0.97366 1.00000
  Al2 Al 0.00000 0.00000 0.45493 1.00000
  Al3 Al 0.66667 0.33333 0.30676 1.00000
  Al4 Al 0.66667 0.33333 0.79803 1.00000
  Cu1 Cu 0.66667 0.33333 0.05657 1.00000
  Cu2 Cu 0.33333 0.66667 0.36767 1.00000
  Si1 Si 0.00000 0.00000 0.71038 1.00000
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