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Si3C

Alexandria ALEX

Alex-ID: agm005498854 · Space group: I4/mmm (#139)

Basic Information

Formula
Si3C
Alex-ID
agm005498854
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.82
ų
Cell a
10.8630
Å
Cell b
10.8630
Å
Cell c
10.8630
Å
α angle
161.37
°
β angle
161.37
°
γ angle
26.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3C
Si
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1896
eV/atom
Formation energy
1.0864
eV/atom
Corrected total energy
-42.2947
eV
Raw total energy
-42.2947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
1.4640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1204_spg139

Decomposition

SiC Si

Computed at

2023-03-18 17:01:58.300742

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: agm005498854).

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 agm005498854
data_agm005498854
_cell_length_a     10.86296
_cell_length_b     10.86296
_cell_length_c     10.86296
_cell_angle_alpha  161.36611
_cell_angle_beta   161.36611
_cell_angle_gamma  26.47112
_cell_volume       130.82250
_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 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.25000 0.75000 0.50000 1.00000
  Si4 Si 0.75000 0.25000 0.50000 1.00000
  Si5 Si 0.16619 0.16619 0.00000 1.00000
  Si6 Si 0.83381 0.83381 0.00000 1.00000
  C1 C 0.45220 0.45220 0.00000 1.00000
  C2 C 0.54780 0.54780 0.00000 1.00000
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