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Al2CuSi5

Alexandria ALEX

Alex-ID: agm005491576 · Space group: Immm (#71)

Basic Information

Formula
Al2CuSi5
Alex-ID
agm005491576
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
126.33
ų
Cell a
6.3919
Å
Cell b
6.3919
Å
Cell c
6.3919
Å
α angle
149.72
°
β angle
99.92
°
γ angle
87.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuSi5
Al
2.00 · 25.0%
Cu
1.00 · 12.5%
Si
5.00 · 62.5%

Energy & Stability

Energy above hull
0.4550
eV/atom
Formation energy
0.3969
eV/atom
Corrected total energy
-35.5906
eV
Raw total energy
-35.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Al2Cu Si

Computed at

2023-03-18 07:56:59.855648

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: agm005491576).

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 agm005491576
data_agm005491576
_cell_length_a     6.39190
_cell_length_b     6.39190
_cell_length_c     6.39190
_cell_angle_alpha  149.71547
_cell_angle_beta   99.92030
_cell_angle_gamma  87.94781
_cell_volume       126.32886
_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 0.79132 0.29132 0.50000 1.00000
  Al2 Al 0.20868 0.70868 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.44005 0.63494 0.80511 1.00000
  Si3 Si 0.55995 0.36506 0.19489 1.00000
  Si4 Si 0.82983 0.63494 0.19489 1.00000
  Si5 Si 0.17017 0.36506 0.80511 1.00000
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