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Nb2VN3

Alexandria ALEX

Alex-ID: agm016757232 · Space group: Immm (#71)

Basic Information

Formula
Nb2VN3
Alex-ID
agm016757232
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
62.41
ų
Cell a
5.3486
Å
Cell b
5.3486
Å
Cell c
5.3486
Å
α angle
146.55
°
β angle
131.68
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VN3
Nb
2.00 · 33.3%
V
1.00 · 16.7%
N
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-1.0901
eV/atom
Corrected total energy
-59.6563
eV
Raw total energy
-59.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
3.6349
Total magnetisation
1.2291
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

VN NbN

Computed at

2024-08-14 12:24:50.062381

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: agm016757232).

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 agm016757232
data_agm016757232
_cell_length_a     5.34856
_cell_length_b     5.34856
_cell_length_c     5.34856
_cell_angle_alpha  146.54996
_cell_angle_beta   131.68411
_cell_angle_gamma  60.04034
_cell_volume       62.41138
_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
  Nb1 Nb 0.32881 0.32881 0.00000 1.00000
  Nb2 Nb 0.67119 0.67119 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.84652 0.34652 0.50000 1.00000
  N3 N 0.15348 0.65348 0.50000 1.00000
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