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V12Si6C

Alexandria ALEX

Alex-ID: agm003688264 · Space group: R-3 (#148)

Basic Information

Formula
V12Si6C
Alex-ID
agm003688264
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
266.61
ų
Cell a
6.5742
Å
Cell b
6.5742
Å
Cell c
6.5742
Å
α angle
100.85
°
β angle
100.85
°
γ angle
100.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12Si6C
V
12.00 · 63.2%
Si
6.00 · 31.6%
C
1.00 · 5.3%

Energy & Stability

Energy above hull
0.4902
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-153.0913
eV
Raw total energy
-153.0913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
17.8592
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_44_spg148

Decomposition

V10Si6C V3Si V2C

Computed at

2022-04-11 22:45:31.244758

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: agm003688264).

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 agm003688264
data_agm003688264
_cell_length_a     6.57421
_cell_length_b     6.57421
_cell_length_c     6.57421
_cell_angle_alpha  100.84735
_cell_angle_beta   100.84735
_cell_angle_gamma  100.84735
_cell_volume       266.60971
_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 0.81806 0.59255 0.48740 1.00000
  V2 V 0.48740 0.81806 0.59255 1.00000
  V3 V 0.59255 0.48740 0.81806 1.00000
  V4 V 0.18194 0.40745 0.51260 1.00000
  V5 V 0.51260 0.18194 0.40745 1.00000
  V6 V 0.40745 0.51260 0.18194 1.00000
  V7 V 0.06108 0.02200 0.31465 1.00000
  V8 V 0.97800 0.68535 0.93892 1.00000
  V9 V 0.68535 0.93892 0.97800 1.00000
  V10 V 0.93892 0.97800 0.68535 1.00000
  V11 V 0.02200 0.31465 0.06108 1.00000
  V12 V 0.31465 0.06108 0.02200 1.00000
  Si1 Si 0.68140 0.86683 0.32216 1.00000
  Si2 Si 0.67784 0.31860 0.13317 1.00000
  Si3 Si 0.13317 0.67784 0.31860 1.00000
  Si4 Si 0.31860 0.13317 0.67784 1.00000
  Si5 Si 0.32216 0.68140 0.86683 1.00000
  Si6 Si 0.86683 0.32216 0.68140 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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