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Al8Cr4Si3

Alexandria ALEX

Alex-ID: agm005260133 · Space group: P-1 (#2)

Basic Information

Formula
Al8Cr4Si3
Alex-ID
agm005260133
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.20
ų
Cell a
4.9314
Å
Cell b
5.1548
Å
Cell c
8.8942
Å
α angle
72.77
°
β angle
96.98
°
γ angle
101.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8Cr4Si3
Al
8.00 · 53.3%
Cr
4.00 · 26.7%
Si
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-87.0506
eV
Raw total energy
-87.0506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
4.3968
Total magnetisation
2.0325
μB

Additional Information

Prototype ID

A3B4C8_71_spg2

Decomposition

Al9Cr3Si Cr3Si CrSi2

Computed at

2023-05-06 21:52:36.381551

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: agm005260133).

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 agm005260133
data_agm005260133
_cell_length_a     4.93140
_cell_length_b     5.15478
_cell_length_c     8.89422
_cell_angle_alpha  72.76539
_cell_angle_beta   96.97803
_cell_angle_gamma  101.40123
_cell_volume       211.20220
_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 0.06054 0.84943 0.82072 1.00000
  Al2 Al 0.93946 0.15057 0.17928 1.00000
  Al3 Al 0.58684 0.96318 0.87612 1.00000
  Al4 Al 0.41316 0.03682 0.12388 1.00000
  Al5 Al 0.17524 0.35149 0.86503 1.00000
  Al6 Al 0.82476 0.64851 0.13497 1.00000
  Al7 Al 0.49397 0.77422 0.62902 1.00000
  Al8 Al 0.50603 0.22578 0.37098 1.00000
  Cr1 Cr 0.32392 0.26062 0.62355 1.00000
  Cr2 Cr 0.67608 0.73938 0.37645 1.00000
  Cr3 Cr 0.70222 0.45345 0.89979 1.00000
  Cr4 Cr 0.29778 0.54655 0.10021 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.16045 0.58280 0.37421 1.00000
  Si3 Si 0.83955 0.41720 0.62579 1.00000
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