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V2SiC

Alexandria ALEX

Alex-ID: agm003633047 · Space group: C2/m (#12)

Basic Information

Formula
V2SiC
Alex-ID
agm003633047
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
46.47
ų
Cell a
2.9308
Å
Cell b
2.8856
Å
Cell c
6.5281
Å
α angle
100.58
°
β angle
90.00
°
γ angle
120.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2SiC
V
2.00 · 50.0%
Si
1.00 · 25.0%
C
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.4260
eV/atom
Corrected total energy
-34.5881
eV
Raw total energy
-34.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
3.7794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6984_spg12

Decomposition

V10Si6C SiC V6C5

Computed at

2022-04-29 04:36:47.113313

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: agm003633047).

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 agm003633047
data_agm003633047
_cell_length_a     2.93081
_cell_length_b     2.88564
_cell_length_c     6.52812
_cell_angle_alpha  100.58016
_cell_angle_beta   90.00000
_cell_angle_gamma  120.51918
_cell_volume       46.46841
_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
  V1 V 0.28668 0.07337 0.32410 1.00000
  V2 V 0.71332 0.92663 0.67590 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.50000 0.50000 1.00000
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