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Al4SiC4

Alexandria ALEX

Alex-ID: agm005266598 · Space group: P6_3mc (#186)

Basic Information

Formula
Al4SiC4
Alex-ID
agm005266598
Elements
3
Sites
18
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
210.03
ų
Cell a
3.3274
Å
Cell b
3.3274
Å
Cell c
21.9046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4SiC4
Al
8.00 · 44.4%
Si
2.00 · 11.1%
C
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-112.6940
eV
Raw total energy
-112.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5198
eV
DOS at Fermi level
2.4928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_110_spg186

Decomposition

SiC Al4C3

Computed at

2023-05-07 12:30:24.869129

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: agm005266598).

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 agm005266598
data_agm005266598
_cell_length_a     3.32745
_cell_length_b     3.32745
_cell_length_c     21.90457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       210.03282
_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 0.33333 0.66667 0.44925 1.00000
  Al2 Al 0.66667 0.33333 0.94925 1.00000
  Al3 Al 0.00000 0.00000 0.34264 1.00000
  Al4 Al 0.00000 0.00000 0.84264 1.00000
  Al5 Al 0.33333 0.66667 0.25436 1.00000
  Al6 Al 0.66667 0.33333 0.75436 1.00000
  Al7 Al 0.00000 0.00000 0.15425 1.00000
  Al8 Al 0.00000 0.00000 0.65425 1.00000
  Si1 Si 0.33333 0.66667 0.04638 1.00000
  Si2 Si 0.66667 0.33333 0.54638 1.00000
  C1 C 0.33333 0.66667 0.36358 1.00000
  C2 C 0.66667 0.33333 0.86358 1.00000
  C3 C 0.00000 0.00000 0.50317 1.00000
  C4 C 0.00000 0.00000 0.00317 1.00000
  C5 C 0.00000 0.00000 0.24696 1.00000
  C6 C 0.00000 0.00000 0.74696 1.00000
  C7 C 0.33333 0.66667 0.12641 1.00000
  C8 C 0.66667 0.33333 0.62641 1.00000
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