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Si5C3

Alexandria ALEX

Alex-ID: agm005489794 · Space group: R3 (#146)

Basic Information

Formula
Si5C3
Alex-ID
agm005489794
Elements
2
Sites
8
Space group
R3 (#146)
Crystal system
trigonal
Volume
174.90
ų
Cell a
5.6569
Å
Cell b
5.6569
Å
Cell c
5.6569
Å
α angle
98.18
°
β angle
98.18
°
γ angle
98.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5C3
Si
5.00 · 62.5%
C
3.00 · 37.5%

Energy & Stability

Energy above hull
0.8696
eV/atom
Formation energy
0.7148
eV/atom
Corrected total energy
-49.0682
eV
Raw total energy
-49.0682
eV

Electronic Structure

Indirect band gap
0.9070
eV
Direct band gap
1.2264
eV
DOS at Fermi level
-0.0233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_266_spg146

Decomposition

SiC Si

Computed at

2023-03-18 15:57:09.303881

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: agm005489794).

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 agm005489794
data_agm005489794
_cell_length_a     5.65693
_cell_length_b     5.65693
_cell_length_c     5.65693
_cell_angle_alpha  98.18371
_cell_angle_beta   98.18371
_cell_angle_gamma  98.18371
_cell_volume       174.89866
_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 0.38826 0.38826 0.38826 1.00000
  Si2 Si 0.84370 0.55918 0.36197 1.00000
  Si3 Si 0.36197 0.84370 0.55918 1.00000
  Si4 Si 0.55918 0.36197 0.84370 1.00000
  Si5 Si 0.71877 0.71877 0.71877 1.00000
  C1 C 0.37053 0.16203 0.59556 1.00000
  C2 C 0.59556 0.37053 0.16203 1.00000
  C3 C 0.16203 0.59556 0.37053 1.00000
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