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NbNO

Alexandria ALEX

Alex-ID: agm005284022 · Space group: C2/m (#12)

Basic Information

Formula
NbNO
Alex-ID
agm005284022
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.00
ų
Cell a
6.9027
Å
Cell b
6.9027
Å
Cell c
6.8615
Å
α angle
72.92
°
β angle
72.92
°
γ angle
32.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNO
Nb
4.00 · 33.3%
N
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-1.9652
eV/atom
Corrected total energy
-115.5045
eV
Raw total energy
-112.6953
eV

Electronic Structure

Indirect band gap
1.5173
eV
Direct band gap
1.7465
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_60_spg12

Decomposition

NbNO

Computed at

2023-05-05 07:26:44.154337

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: agm005284022).

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 agm005284022
data_agm005284022
_cell_length_a     6.90272
_cell_length_b     6.90272
_cell_length_c     6.86148
_cell_angle_alpha  72.92089
_cell_angle_beta   72.92089
_cell_angle_gamma  32.88834
_cell_volume       168.99771
_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 0.89484 0.89484 0.21866 1.00000
  Nb2 Nb 0.81420 0.81420 0.81350 1.00000
  Nb3 Nb 0.18580 0.18580 0.18650 1.00000
  Nb4 Nb 0.10516 0.10516 0.78134 1.00000
  N1 N 0.94784 0.94784 0.85963 1.00000
  N2 N 0.74175 0.74175 0.14664 1.00000
  N3 N 0.25825 0.25825 0.85336 1.00000
  N4 N 0.05216 0.05216 0.14037 1.00000
  O1 O 0.36798 0.36798 0.20828 1.00000
  O2 O 0.85825 0.85825 0.50988 1.00000
  O3 O 0.14175 0.14175 0.49012 1.00000
  O4 O 0.63202 0.63202 0.79172 1.00000
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