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NbV7N8

Alexandria ALEX

Alex-ID: agm044678113 · Space group: Imm2 (#44)

Basic Information

Formula
NbV7N8
Alex-ID
agm044678113
Elements
3
Sites
16
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
145.93
ų
Cell a
5.8841
Å
Cell b
5.9437
Å
Cell c
5.8847
Å
α angle
59.66
°
β angle
61.10
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV7N8
Nb
1.00 · 6.3%
V
7.00 · 43.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-1.1478
eV/atom
Corrected total energy
-155.8838
eV
Raw total energy
-155.8838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.6516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

VN NbN

Computed at

2024-10-15 08:45:11.526832

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: agm044678113).

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 agm044678113
data_agm044678113
_cell_length_a     5.88409
_cell_length_b     5.94370
_cell_length_c     5.88472
_cell_angle_alpha  59.65540
_cell_angle_beta   61.09953
_cell_angle_gamma  59.66833
_cell_volume       145.93145
_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 0.01204 0.41475 0.58212 1.00000
  V1 V 0.51466 0.44080 0.58202 1.00000
  V2 V 0.01196 0.38893 0.07928 1.00000
  V3 V 0.54269 0.41480 0.05136 1.00000
  V4 V 0.48986 0.91495 0.10437 1.00000
  V5 V 0.03330 0.91446 0.56117 1.00000
  V6 V 0.01204 0.94347 0.07962 1.00000
  V7 V 0.51481 0.88611 0.58208 1.00000
  N1 N 0.27430 0.66140 0.31982 1.00000
  N2 N 0.76136 0.67965 0.83275 1.00000
  N3 N 0.75106 0.16579 0.34115 1.00000
  N4 N 0.77077 0.67312 0.30674 1.00000
  N5 N 0.28739 0.15643 0.82345 1.00000
  N6 N 0.25307 0.66376 0.84314 1.00000
  N7 N 0.27412 0.16818 0.32000 1.00000
  N8 N 0.76144 0.14991 0.83277 1.00000
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