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Al6Cr2Si

Alexandria ALEX

Alex-ID: agm005672507 · Space group: C2/m (#12)

Basic Information

Formula
Al6Cr2Si
Alex-ID
agm005672507
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.25
ų
Cell a
3.7197
Å
Cell b
6.1352
Å
Cell c
6.4176
Å
α angle
110.72
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Cr2Si
Al
6.00 · 66.7%
Cr
2.00 · 22.2%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-47.5534
eV
Raw total energy
-47.5534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
4.3545
Total magnetisation
2.4679
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Al45Cr7 Al9Cr3Si CrSi2

Computed at

2023-07-06 10:26:09.103072

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: agm005672507).

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 agm005672507
data_agm005672507
_cell_length_a     3.71973
_cell_length_b     6.13519
_cell_length_c     6.41762
_cell_angle_alpha  110.71795
_cell_angle_beta   106.84634
_cell_angle_gamma  90.00000
_cell_volume       130.24567
_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 0.39747 0.85015 0.79493 1.00000
  Al2 Al 0.60253 0.14985 0.20507 1.00000
  Al3 Al 0.72148 0.84324 0.44296 1.00000
  Al4 Al 0.16921 0.49961 0.33842 1.00000
  Al5 Al 0.27852 0.15676 0.55704 1.00000
  Al6 Al 0.83079 0.50039 0.66158 1.00000
  Cr1 Cr 0.94953 0.21787 0.89906 1.00000
  Cr2 Cr 0.05047 0.78213 0.10094 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
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