Navigation

HEAS Data Platform · Materials Science Database

V(C4N3)2

Alexandria ALEX

Alex-ID: agm005255207 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
V(C4N3)2
Alex-ID
agm005255207
Elements
3
Sites
30
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
406.79
ų
Cell a
5.2498
Å
Cell b
7.3666
Å
Cell c
10.5187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(C4N3)2
V
2.00 · 6.7%
C
16.00 · 53.3%
N
12.00 · 40.0%

Energy & Stability

Energy above hull
0.3158
eV/atom
Formation energy
0.1353
eV/atom
Corrected total energy
-257.1914
eV
Raw total energy
-257.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
1.4745
Total magnetisation
5.9133
μB

Additional Information

Prototype ID

AB6C8_36_spg53

Decomposition

N2 C VN

Computed at

2023-05-14 00:48:09.226660

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: agm005255207).

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 agm005255207
data_agm005255207
_cell_length_a     5.24984
_cell_length_b     7.36665
_cell_length_c     10.51865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.79498
_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 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  C1 C 0.61525 0.00000 0.75560 1.00000
  C2 C 0.61525 0.50000 0.74440 1.00000
  C3 C 0.38475 0.00000 0.24440 1.00000
  C4 C 0.38475 0.50000 0.25560 1.00000
  C5 C 0.42443 0.00000 0.66181 1.00000
  C6 C 0.42443 0.50000 0.83819 1.00000
  C7 C 0.57557 0.00000 0.33819 1.00000
  C8 C 0.57557 0.50000 0.16181 1.00000
  C9 C 0.31385 0.16135 0.61752 1.00000
  C10 C 0.31385 0.33865 0.88248 1.00000
  C11 C 0.68615 0.16135 0.38248 1.00000
  C12 C 0.31385 0.66135 0.88248 1.00000
  C13 C 0.68615 0.83865 0.38248 1.00000
  C14 C 0.68615 0.66135 0.11752 1.00000
  C15 C 0.31385 0.83865 0.61752 1.00000
  C16 C 0.68615 0.33865 0.11752 1.00000
  N1 N 0.21248 0.29112 0.57697 1.00000
  N2 N 0.21248 0.20888 0.92303 1.00000
  N3 N 0.78752 0.29112 0.42303 1.00000
  N4 N 0.21248 0.79112 0.92303 1.00000
  N5 N 0.78752 0.70888 0.42303 1.00000
  N6 N 0.78752 0.79112 0.07697 1.00000
  N7 N 0.21248 0.70888 0.57697 1.00000
  N8 N 0.78752 0.20888 0.07697 1.00000
  N9 N 0.76904 0.00000 0.83679 1.00000
  N10 N 0.76904 0.50000 0.66321 1.00000
  N11 N 0.23096 0.00000 0.16321 1.00000
  N12 N 0.23096 0.50000 0.33679 1.00000
Get direct link