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AlCoSi

Alexandria ALEX

Alex-ID: agm005686486 · Space group: P2_1/m (#11)

Basic Information

Formula
AlCoSi
Alex-ID
agm005686486
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
80.14
ų
Cell a
2.7189
Å
Cell b
3.8062
Å
Cell c
7.7880
Å
α angle
90.00
°
β angle
96.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCoSi
Al
2.00 · 33.3%
Co
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.3203
eV/atom
Corrected total energy
-34.5065
eV
Raw total energy
-34.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
2.7359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Al2Co3Si2 Al11(CoSi)6 CoSi2

Computed at

2023-06-16 21:01:07.174911

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: agm005686486).

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 agm005686486
data_agm005686486
_cell_length_a     2.71893
_cell_length_b     3.80618
_cell_length_c     7.78804
_cell_angle_alpha  90.00000
_cell_angle_beta   96.10863
_cell_angle_gamma  90.00000
_cell_volume       80.13873
_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 0.82921 0.25000 0.10300 1.00000
  Al2 Al 0.17079 0.75000 0.89700 1.00000
  Co1 Co 0.46776 0.25000 0.37835 1.00000
  Co2 Co 0.53224 0.75000 0.62165 1.00000
  Si1 Si 0.03947 0.25000 0.63386 1.00000
  Si2 Si 0.96053 0.75000 0.36614 1.00000
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