Navigation

HEAS Data Platform · Materials Science Database

SiCN

Alexandria ALEX

Alex-ID: agm002016282 · Space group: C2 (#5)

Basic Information

Formula
SiCN
Alex-ID
agm002016282
Elements
3
Sites
3
Space group
C2 (#5)
Crystal system
monoclinic
Volume
31.28
ų
Cell a
3.3175
Å
Cell b
2.3333
Å
Cell c
4.7408
Å
α angle
104.26
°
β angle
83.29
°
γ angle
118.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiCN
Si
1.00 · 33.3%
C
1.00 · 33.3%
N
1.00 · 33.3%

Energy & Stability

Energy above hull
1.0289
eV/atom
Formation energy
0.2285
eV/atom
Corrected total energy
-21.9140
eV
Raw total energy
-21.9140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2772_spg5

Decomposition

SiC C Si3N4

Computed at

2021-09-17 17:48:56

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: agm002016282).

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 agm002016282
data_agm002016282
_cell_length_a     3.31750
_cell_length_b     2.33326
_cell_length_c     4.74075
_cell_angle_alpha  104.25803
_cell_angle_beta   83.28571
_cell_angle_gamma  118.40306
_cell_volume       31.28453
_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 0.05729 0.66452 0.54892 1.00000
  C1 C 0.05727 0.87479 0.96968 1.00000
  N1 N 0.05713 0.45101 0.12218 1.00000
Get direct link