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NbV4(MoN4)3

Alexandria ALEX

Alex-ID: agm045496674 · Space group: P1 (#1)

Basic Information

Formula
NbV4(MoN4)3
Alex-ID
agm045496674
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.66
ų
Cell a
5.3285
Å
Cell b
5.1579
Å
Cell c
9.5028
Å
α angle
118.79
°
β angle
82.31
°
γ angle
95.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV4(MoN4)3
Nb
1.00 · 5.0%
V
4.00 · 20.0%
Mo
3.00 · 15.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3981
eV/atom
Formation energy
-0.5224
eV/atom
Corrected total energy
-184.9158
eV
Raw total energy
-184.9158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_413_spg1

Decomposition

Nb5N6 MoN2 VN N2

Computed at

2024-10-22 15:10:53.128830

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: agm045496674).

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 agm045496674
data_agm045496674
_cell_length_a     5.32848
_cell_length_b     5.15789
_cell_length_c     9.50280
_cell_angle_alpha  118.79203
_cell_angle_beta   82.31177
_cell_angle_gamma  95.59406
_cell_volume       226.66295
_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 0.16324 0.92564 0.16824 1.00000
  V1 V 0.16180 0.17617 0.92332 1.00000
  V2 V 0.70668 0.52417 0.68409 1.00000
  V3 V 0.69425 0.73994 0.01986 1.00000
  V4 V 0.22404 0.89420 0.55621 1.00000
  Mo1 Mo 0.17967 0.42318 0.59073 1.00000
  Mo2 Mo 0.77821 0.86619 0.44159 1.00000
  Mo3 Mo 0.58711 0.27898 0.06889 1.00000
  N1 N 0.78460 0.71319 0.20281 1.00000
  N2 N 0.06924 0.29641 0.77545 1.00000
  N3 N 0.40913 0.31277 0.26693 1.00000
  N4 N 0.55736 0.87883 0.84704 1.00000
  N5 N 0.14234 0.00446 0.39797 1.00000
  N6 N 0.33544 0.82535 0.77553 1.00000
  N7 N 0.41860 0.53411 0.41392 1.00000
  N8 N 0.85239 0.43653 0.82733 1.00000
  N9 N 0.91503 0.65237 0.54911 1.00000
  N10 N 0.34726 0.54595 0.04359 1.00000
  N11 N 0.52511 0.16925 0.57754 1.00000
  N12 N 0.93042 0.08133 0.05863 1.00000
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