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V(C4N3)2

Alexandria ALEX

Alex-ID: agm005274936 · Space group: P-3m1 (#164)

Basic Information

Formula
V(C4N3)2
Alex-ID
agm005274936
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
277.24
ų
Cell a
7.4648
Å
Cell b
7.4648
Å
Cell c
5.7434
Å
α angle
87.62
°
β angle
87.62
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(C4N3)2
V
1.00 · 6.7%
C
8.00 · 53.3%
N
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3179
eV/atom
Formation energy
0.1374
eV/atom
Corrected total energy
-128.5638
eV
Raw total energy
-128.5638
eV

Electronic Structure

Indirect band gap
0.2001
eV
Direct band gap
0.2064
eV
DOS at Fermi level
0.2376
Total magnetisation
2.9945
μB

Additional Information

Prototype ID

AB6C8_37_spg164

Decomposition

N2 C VN

Computed at

2023-05-06 21:39:30.129897

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: agm005274936).

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 agm005274936
data_agm005274936
_cell_length_a     7.46483
_cell_length_b     7.46483
_cell_length_c     5.74337
_cell_angle_alpha  87.62231
_cell_angle_beta   87.62231
_cell_angle_gamma  60.14354
_cell_volume       277.24486
_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 0.00000 0.00000 0.00000 1.00000
  C1 C 0.67092 0.67092 0.75330 1.00000
  C2 C 0.77843 0.77843 0.77753 1.00000
  C3 C 0.77826 0.45472 0.77489 1.00000
  C4 C 0.45472 0.77826 0.77489 1.00000
  C5 C 0.32908 0.32908 0.24670 1.00000
  C6 C 0.54528 0.22174 0.22511 1.00000
  C7 C 0.22157 0.22157 0.22247 1.00000
  C8 C 0.22174 0.54528 0.22511 1.00000
  N1 N 0.86740 0.86740 0.81079 1.00000
  N2 N 0.86772 0.27476 0.80621 1.00000
  N3 N 0.27476 0.86772 0.80621 1.00000
  N4 N 0.72524 0.13228 0.19379 1.00000
  N5 N 0.13260 0.13260 0.18921 1.00000
  N6 N 0.13228 0.72524 0.19379 1.00000
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