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Nb6V8N

Alexandria ALEX

Alex-ID: agm072137100 · Space group: P-1 (#2)

Basic Information

Formula
Nb6V8N
Alex-ID
agm072137100
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.03
ų
Cell a
5.3810
Å
Cell b
6.8673
Å
Cell c
6.9892
Å
α angle
72.11
°
β angle
67.04
°
γ angle
77.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6V8N
Nb
6.00 · 40.0%
V
8.00 · 53.3%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.1702
eV/atom
Corrected total energy
-143.8726
eV
Raw total energy
-143.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8390
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB6C8_342_spg2

Decomposition

Nb3V3N Nb17V NbV2

Computed at

2024-10-07 00:06:54.783361

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: agm072137100).

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 agm072137100
data_agm072137100
_cell_length_a     5.38100
_cell_length_b     6.86729
_cell_length_c     6.98920
_cell_angle_alpha  72.11298
_cell_angle_beta   67.03905
_cell_angle_gamma  77.70148
_cell_volume       225.03025
_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 0.38241 0.82470 0.54417 1.00000
  Nb2 Nb 0.82906 0.53579 0.38655 1.00000
  Nb3 Nb 0.53680 0.39317 0.83090 1.00000
  Nb4 Nb 0.61759 0.17530 0.45583 1.00000
  Nb5 Nb 0.17094 0.46421 0.61345 1.00000
  Nb6 Nb 0.46320 0.60683 0.16910 1.00000
  V1 V 0.76327 0.75385 0.75206 1.00000
  V2 V 0.23673 0.24615 0.24794 1.00000
  V3 V 0.96427 0.09420 0.69973 1.00000
  V4 V 0.08935 0.70223 0.96805 1.00000
  V5 V 0.61896 0.96464 0.12433 1.00000
  V6 V 0.03573 0.90580 0.30027 1.00000
  V7 V 0.91065 0.29777 0.03195 1.00000
  V8 V 0.38104 0.03536 0.87567 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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