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NbN3O8

Alexandria ALEX

Alex-ID: agm005238946 · Space group: I-42m (#121)

Basic Information

Formula
NbN3O8
Alex-ID
agm005238946
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
246.09
ų
Cell a
6.8450
Å
Cell b
6.8450
Å
Cell c
6.8450
Å
α angle
111.39
°
β angle
111.39
°
γ angle
105.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbN3O8
Nb
1.00 · 8.3%
N
3.00 · 25.0%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
1.7639
eV/atom
Formation energy
0.3168
eV/atom
Corrected total energy
-69.7912
eV
Raw total energy
-64.1729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9229
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C8_46_spg121

Decomposition

N2O NO2 Nb2O5

Computed at

2023-05-05 07:26:49.790389

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: agm005238946).

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 agm005238946
data_agm005238946
_cell_length_a     6.84498
_cell_length_b     6.84498
_cell_length_c     6.84498
_cell_angle_alpha  111.39368
_cell_angle_beta   111.39368
_cell_angle_gamma  105.69116
_cell_volume       246.08644
_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 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25000 0.75000 0.50000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
  N3 N 0.50000 0.50000 0.00000 1.00000
  O1 O 0.18436 0.80282 0.00000 1.00000
  O2 O 0.80282 0.18436 0.00000 1.00000
  O3 O 0.81564 0.81564 0.61846 1.00000
  O4 O 0.19718 0.19718 0.38154 1.00000
  O5 O 0.98349 0.69396 0.00000 1.00000
  O6 O 0.69396 0.98349 0.00000 1.00000
  O7 O 0.01651 0.01651 0.71048 1.00000
  O8 O 0.30604 0.30604 0.28952 1.00000
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