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AlCu2Si

Alexandria ALEX

Alex-ID: agm005491854 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
AlCu2Si
Alex-ID
agm005491854
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
112.58
ų
Cell a
3.8930
Å
Cell b
4.8457
Å
Cell c
5.9676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu2Si
Al
2.00 · 25.0%
Cu
4.00 · 50.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2424
eV/atom
Formation energy
0.1135
eV/atom
Corrected total energy
-34.0692
eV
Raw total energy
-34.0692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
2.5428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_35_spg51

Decomposition

Al9Cu13 Al4Cu9 Si

Computed at

2023-03-18 08:23:56.567054

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: agm005491854).

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 agm005491854
data_agm005491854
_cell_length_a     3.89303
_cell_length_b     4.84572
_cell_length_c     5.96759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.57598
_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 0.25000 0.32936 1.00000
  Al2 Al 0.00000 0.75000 0.67064 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.25000 0.60179 1.00000
  Cu4 Cu 0.50000 0.75000 0.39821 1.00000
  Si1 Si 0.00000 0.25000 0.85598 1.00000
  Si2 Si 0.00000 0.75000 0.14402 1.00000
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