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NO

Alexandria ALEX

Alex-ID: agm004462467 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NO
Alex-ID
agm004462467
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
167.94
ų
Cell a
11.0347
Å
Cell b
2.1631
Å
Cell c
7.0362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NO
N
6.00 · 50.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
1.0150
eV/atom
Formation energy
0.3914
eV/atom
Corrected total energy
-72.7667
eV
Raw total energy
-68.5529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2596_spg31

Decomposition

N2O NO2

Computed at

2022-05-30 11:11:20.805594

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: agm004462467).

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 agm004462467
data_agm004462467
_cell_length_a     11.03474
_cell_length_b     2.16305
_cell_length_c     7.03619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.94495
_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
  N1 N 0.84301 0.47858 0.78215 1.00000
  N2 N 0.65699 0.52142 0.28215 1.00000
  N3 N 0.15699 0.47858 0.78215 1.00000
  N4 N 0.34301 0.52142 0.28215 1.00000
  N5 N 0.00000 0.45464 0.25951 1.00000
  N6 N 0.50000 0.54536 0.75951 1.00000
  O1 O 0.67252 0.02141 0.39944 1.00000
  O2 O 0.82748 0.97859 0.89944 1.00000
  O3 O 0.32748 0.02141 0.39944 1.00000
  O4 O 0.17252 0.97859 0.89944 1.00000
  O5 O 0.00000 0.95465 0.37930 1.00000
  O6 O 0.50000 0.04535 0.87930 1.00000
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