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Si2C

Alexandria ALEX

Alex-ID: agm005500860 · Space group: C2/m (#12)

Basic Information

Formula
Si2C
Alex-ID
agm005500860
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.98
ų
Cell a
5.4876
Å
Cell b
5.4876
Å
Cell c
4.3638
Å
α angle
76.26
°
β angle
76.26
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2C
Si
6.00 · 66.7%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
0.8705
eV/atom
Formation energy
0.7329
eV/atom
Corrected total energy
-53.6135
eV
Raw total energy
-53.6135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
1.7449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3078_spg12

Decomposition

SiC Si

Computed at

2023-03-19 12:29:39.034538

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: agm005500860).

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 agm005500860
data_agm005500860
_cell_length_a     5.48762
_cell_length_b     5.48762
_cell_length_c     4.36379
_cell_angle_alpha  76.25923
_cell_angle_beta   76.25923
_cell_angle_gamma  87.65544
_cell_volume       123.98010
_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 0.70718 0.00960 0.82006 1.00000
  Si2 Si 0.43379 0.43379 0.80218 1.00000
  Si3 Si 0.00960 0.70718 0.82006 1.00000
  Si4 Si 0.99040 0.29282 0.17994 1.00000
  Si5 Si 0.56621 0.56621 0.19782 1.00000
  Si6 Si 0.29282 0.99040 0.17994 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.69232 0.30768 0.50000 1.00000
  C3 C 0.30768 0.69232 0.50000 1.00000
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