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HEAS Data Platform · Materials Science Database

SiC

Alexandria ALEX

Alex-ID: agm005236254 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
SiC
Alex-ID
agm005236254
Elements
2
Sites
72
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
755.77
ų
Cell a
3.0948
Å
Cell b
3.0948
Å
Cell c
91.1181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiC
Si
36.00 · 50.0%
C
36.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2064
eV/atom
Corrected total energy
-542.1462
eV
Raw total energy
-542.1462
eV

Electronic Structure

Indirect band gap
1.8420
eV
Direct band gap
2.9375
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11605_spg156

Decomposition

SiC

Computed at

2024-10-04 04:29:23

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: agm005236254).

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 agm005236254
data_agm005236254
_cell_length_a     3.09477
_cell_length_b     3.09477
_cell_length_c     91.11805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99998
_cell_volume       755.77251
_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 0.00000 0.00000 0.16662 1.00000
  Si2 Si 0.66667 0.33333 0.61114 1.00000
  Si3 Si 0.33333 0.66667 0.91663 1.00000
  Si4 Si 0.00000 0.00000 0.41667 1.00000
  Si5 Si 0.33333 0.66667 0.36112 1.00000
  Si6 Si 0.66667 0.33333 0.27777 1.00000
  Si7 Si 0.33333 0.66667 0.80558 1.00000
  Si8 Si 0.33333 0.66667 0.30552 1.00000
  Si9 Si 0.66667 0.33333 0.77780 1.00000
  Si10 Si 0.33333 0.66667 0.13883 1.00000
  Si11 Si 0.00000 0.00000 0.66668 1.00000
  Si12 Si 0.33333 0.66667 0.02775 1.00000
  Si13 Si 0.66667 0.33333 0.52780 1.00000
  Si14 Si 0.33333 0.66667 0.63893 1.00000
  Si15 Si 0.00000 0.00000 0.83332 1.00000
  Si16 Si 0.33333 0.66667 0.19442 1.00000
  Si17 Si 0.33333 0.66667 0.47224 1.00000
  Si18 Si 0.66667 0.33333 0.11108 1.00000
  Si19 Si 0.66667 0.33333 0.05550 1.00000
  Si20 Si 0.00000 0.00000 0.50000 1.00000
  Si21 Si 0.66667 0.33333 0.22217 1.00000
  Si22 Si 0.00000 0.00000 0.55560 1.00000
  Si23 Si 0.00000 0.00000 0.72226 1.00000
  Si24 Si 0.00000 0.00000 0.08329 1.00000
  Si25 Si 0.66667 0.33333 0.94441 1.00000
  Si26 Si 0.66667 0.33333 0.38887 1.00000
  Si27 Si 0.66667 0.33333 0.69447 1.00000
  Si28 Si 0.66667 0.33333 0.86111 1.00000
  Si29 Si 0.00000 0.00000 0.33332 1.00000
  Si30 Si 0.33333 0.66667 0.58334 1.00000
  Si31 Si 0.00000 0.00000 0.99997 1.00000
  Si32 Si 0.00000 0.00000 0.88889 1.00000
  Si33 Si 0.66667 0.33333 0.44447 1.00000
  Si34 Si 0.33333 0.66667 0.75000 1.00000
  Si35 Si 0.00000 0.00000 0.24997 1.00000
  Si36 Si 0.33333 0.66667 0.97218 1.00000
  C1 C 0.00000 0.00000 0.74309 1.00000
  C2 C 0.00000 0.00000 0.27087 1.00000
  C3 C 0.33333 0.66667 0.38195 1.00000
  C4 C 0.00000 0.00000 0.57643 1.00000
  C5 C 0.66667 0.33333 0.46530 1.00000
  C6 C 0.66667 0.33333 0.13191 1.00000
  C7 C 0.66667 0.33333 0.40970 1.00000
  C8 C 0.33333 0.66667 0.82641 1.00000
  C9 C 0.00000 0.00000 0.43756 1.00000
  C10 C 0.66667 0.33333 0.29860 1.00000
  C11 C 0.00000 0.00000 0.10418 1.00000
  C12 C 0.66667 0.33333 0.71536 1.00000
  C13 C 0.00000 0.00000 0.90972 1.00000
  C14 C 0.66667 0.33333 0.79868 1.00000
  C15 C 0.00000 0.00000 0.52083 1.00000
  C16 C 0.66667 0.33333 0.88199 1.00000
  C17 C 0.66667 0.33333 0.07633 1.00000
  C18 C 0.33333 0.66667 0.99300 1.00000
  C19 C 0.66667 0.33333 0.24300 1.00000
  C20 C 0.00000 0.00000 0.18752 1.00000
  C21 C 0.66667 0.33333 0.63203 1.00000
  C22 C 0.33333 0.66667 0.04858 1.00000
  C23 C 0.00000 0.00000 0.85415 1.00000
  C24 C 0.33333 0.66667 0.60417 1.00000
  C25 C 0.00000 0.00000 0.35422 1.00000
  C26 C 0.33333 0.66667 0.15966 1.00000
  C27 C 0.33333 0.66667 0.49308 1.00000
  C28 C 0.33333 0.66667 0.65976 1.00000
  C29 C 0.33333 0.66667 0.93745 1.00000
  C30 C 0.33333 0.66667 0.77083 1.00000
  C31 C 0.33333 0.66667 0.32636 1.00000
  C32 C 0.66667 0.33333 0.54869 1.00000
  C33 C 0.33333 0.66667 0.21525 1.00000
  C34 C 0.00000 0.00000 0.02086 1.00000
  C35 C 0.66667 0.33333 0.96530 1.00000
  C36 C 0.00000 0.00000 0.68751 1.00000
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