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Nb9VN9

Alexandria ALEX

Alex-ID: agm008322271 · Space group: P-1 (#2)

Basic Information

Formula
Nb9VN9
Alex-ID
agm008322271
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.03
ų
Cell a
5.3887
Å
Cell b
6.2433
Å
Cell c
6.9682
Å
α angle
76.94
°
β angle
74.95
°
γ angle
73.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb9VN9
Nb
9.00 · 47.4%
V
1.00 · 5.3%
N
9.00 · 47.4%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-1.0864
eV/atom
Corrected total energy
-191.9605
eV
Raw total energy
-191.9604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.9321
Total magnetisation
1.6414
μB

Additional Information

Prototype ID

AB9C9_2_spg2

Decomposition

Nb2N VN NbN

Computed at

2024-08-15 02:37:58.525684

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: agm008322271).

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 agm008322271
data_agm008322271
_cell_length_a     5.38869
_cell_length_b     6.24333
_cell_length_c     6.96824
_cell_angle_alpha  76.94127
_cell_angle_beta   74.95201
_cell_angle_gamma  73.41176
_cell_volume       214.03397
_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 0.90633 0.59438 0.21714 1.00000
  Nb2 Nb 0.08751 0.91241 0.80072 1.00000
  Nb3 Nb 0.91249 0.08759 0.19928 1.00000
  Nb4 Nb 0.09367 0.40562 0.78286 1.00000
  Nb5 Nb 0.28239 0.68343 0.40341 1.00000
  Nb6 Nb 0.28172 0.21221 0.40729 1.00000
  Nb7 Nb 0.71761 0.31657 0.59659 1.00000
  Nb8 Nb 0.50000 0.50000 0.00000 1.00000
  Nb9 Nb 0.71828 0.78779 0.59271 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  N1 N 0.79367 0.70506 0.90888 1.00000
  N2 N 0.78580 0.19781 0.90674 1.00000
  N3 N 0.21420 0.80219 0.09326 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  N5 N 0.40982 0.09954 0.70496 1.00000
  N6 N 0.20633 0.29494 0.09112 1.00000
  N7 N 0.60508 0.39307 0.30052 1.00000
  N8 N 0.39492 0.60693 0.69948 1.00000
  N9 N 0.59018 0.90046 0.29504 1.00000
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