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Nb4VN5

Alexandria ALEX

Alex-ID: agm064027474 · Space group: C2/m (#12)

Basic Information

Formula
Nb4VN5
Alex-ID
agm064027474
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.42
ų
Cell a
8.1834
Å
Cell b
8.1834
Å
Cell c
4.5020
Å
α angle
74.25
°
β angle
74.25
°
γ angle
21.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4VN5
Nb
4.00 · 40.0%
V
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-1.0948
eV/atom
Corrected total energy
-100.1082
eV
Raw total energy
-100.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.7792
Total magnetisation
0.5300
μB

Additional Information

Prototype ID

AB4C5_489_spg12

Decomposition

VN NbN

Computed at

2024-10-14 23:43:09.739940

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: agm064027474).

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 agm064027474
data_agm064027474
_cell_length_a     8.18344
_cell_length_b     8.18344
_cell_length_c     4.50196
_cell_angle_alpha  74.25228
_cell_angle_beta   74.25228
_cell_angle_gamma  21.54731
_cell_volume       106.41860
_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 0.39914 0.39914 0.06514 1.00000
  Nb2 Nb 0.80767 0.80767 0.71693 1.00000
  Nb3 Nb 0.19233 0.19233 0.28307 1.00000
  Nb4 Nb 0.60086 0.60086 0.93486 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.59166 0.59166 0.44631 1.00000
  N2 N 0.79615 0.79615 0.22664 1.00000
  N3 N 0.20385 0.20385 0.77336 1.00000
  N4 N 0.00000 0.00000 0.00000 1.00000
  N5 N 0.40834 0.40834 0.55369 1.00000
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