Navigation

HEAS Data Platform · Materials Science Database

Nb4NO3

Alexandria ALEX

Alex-ID: agm005491185 · Space group: P1 (#1)

Basic Information

Formula
Nb4NO3
Alex-ID
agm005491185
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.38
ų
Cell a
4.7321
Å
Cell b
4.9865
Å
Cell c
5.1514
Å
α angle
76.95
°
β angle
88.70
°
γ angle
89.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4NO3
Nb
4.00 · 50.0%
N
1.00 · 12.5%
O
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4073
eV/atom
Formation energy
-1.6441
eV/atom
Corrected total energy
-76.2586
eV
Raw total energy
-74.1518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_324_spg1

Decomposition

NbO2 Nb2N NbO

Computed at

2023-03-19 03:01:40.947848

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: agm005491185).

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 agm005491185
data_agm005491185
_cell_length_a     4.73211
_cell_length_b     4.98646
_cell_length_c     5.15140
_cell_angle_alpha  76.95372
_cell_angle_beta   88.70096
_cell_angle_gamma  89.02575
_cell_volume       118.37791
_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 0.49868 0.69836 0.67745 1.00000
  Nb2 Nb 0.07683 0.77605 0.32813 1.00000
  Nb3 Nb 0.44765 0.29162 0.28073 1.00000
  Nb4 Nb 0.97814 0.24116 0.69930 1.00000
  N1 N 0.75582 0.01516 0.50036 1.00000
  O1 O 0.70078 0.37096 0.94098 1.00000
  O2 O 0.19121 0.13526 0.04850 1.00000
  O3 O 0.27398 0.64633 0.02960 1.00000
Get direct link