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SiCN

Alexandria ALEX

Alex-ID: agm002016279 · Space group: Imm2 (#44)

Basic Information

Formula
SiCN
Alex-ID
agm002016279
Elements
3
Sites
3
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
30.60
ų
Cell a
4.2889
Å
Cell b
2.3943
Å
Cell c
3.4093
Å
α angle
90.02
°
β angle
113.45
°
γ angle
73.78
°

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
0.9383
eV/atom
Formation energy
0.1379
eV/atom
Corrected total energy
-22.1857
eV
Raw total energy
-22.1857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2748_spg8

Decomposition

SiC C Si3N4

Computed at

2021-09-17 17:48:17

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: agm002016279).

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 agm002016279
data_agm002016279
_cell_length_a     4.28889
_cell_length_b     2.39432
_cell_length_c     3.40926
_cell_angle_alpha  90.02110
_cell_angle_beta   113.44730
_cell_angle_gamma  73.77818
_cell_volume       30.59513
_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 0.00245 0.53931 0.41181 1.00000
  C1 C 0.69379 0.69364 0.75744 1.00000
  N1 N 0.48513 0.29796 0.65289 1.00000
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