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SiC

Alexandria ALEX

Alex-ID: agm005258749 · Space group: R3m (#160)

Basic Information

Formula
SiC
Alex-ID
agm005258749
Elements
2
Sites
18
Space group
R3m (#160)
Crystal system
trigonal
Volume
189.07
ų
Cell a
22.8140
Å
Cell b
22.8140
Å
Cell c
22.8140
Å
α angle
7.79
°
β angle
7.79
°
γ angle
7.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiC
Si
9.00 · 50.0%
C
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.1750
eV/atom
Corrected total energy
-134.9715
eV
Raw total energy
-134.9715
eV

Electronic Structure

Indirect band gap
2.0103
eV
Direct band gap
3.1659
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11606_spg160

Decomposition

SiC

Computed at

2024-10-04 04:51:42

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: agm005258749).

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 agm005258749
data_agm005258749
_cell_length_a     22.81404
_cell_length_b     22.81404
_cell_length_c     22.81404
_cell_angle_alpha  7.78699
_cell_angle_beta   7.78699
_cell_angle_gamma  7.78698
_cell_volume       189.07015
_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
  Si1 Si 0.88887 0.88887 0.88887 1.00000
  Si2 Si 0.51849 0.51849 0.51849 1.00000
  Si3 Si 0.14812 0.14812 0.14812 1.00000
  Si4 Si 0.29623 0.29623 0.29623 1.00000
  Si5 Si 0.59257 0.59257 0.59257 1.00000
  Si6 Si 0.99995 0.99995 0.99995 1.00000
  Si7 Si 0.44440 0.44440 0.44440 1.00000
  Si8 Si 0.37031 0.37031 0.37031 1.00000
  Si9 Si 0.74069 0.74069 0.74069 1.00000
  C1 C 0.39813 0.39813 0.39813 1.00000
  C2 C 0.76861 0.76861 0.76861 1.00000
  C3 C 0.32406 0.32406 0.32406 1.00000
  C4 C 0.02785 0.02785 0.02785 1.00000
  C5 C 0.47222 0.47222 0.47222 1.00000
  C6 C 0.91678 0.91678 0.91678 1.00000
  C7 C 0.17603 0.17603 0.17603 1.00000
  C8 C 0.54630 0.54630 0.54630 1.00000
  C9 C 0.62040 0.62040 0.62040 1.00000
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