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N2O3

Alexandria ALEX

Alex-ID: agm005240694 · Space group: Pnma (#62)

Basic Information

Formula
N2O3
Alex-ID
agm005240694
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
385.56
ų
Cell a
6.1988
Å
Cell b
7.7532
Å
Cell c
8.0224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
N2O3
N
8.00 · 40.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
1.1739
eV/atom
Formation energy
0.4384
eV/atom
Corrected total energy
-114.3502
eV
Raw total energy
-105.9227
eV

Electronic Structure

Indirect band gap
0.2552
eV
Direct band gap
0.2681
eV
DOS at Fermi level
11.0222
Total magnetisation
16.1894
μB

Additional Information

Prototype ID

A2B3_575_spg62

Decomposition

N2O NO2

Computed at

2023-05-08 06:31:50.476227

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: agm005240694).

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 agm005240694
data_agm005240694
_cell_length_a     6.19882
_cell_length_b     7.75316
_cell_length_c     8.02244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.56218
_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 0.75000 0.16556 0.46889 1.00000
  N2 N 0.75000 0.33444 0.96889 1.00000
  N3 N 0.25000 0.83444 0.53111 1.00000
  N4 N 0.25000 0.66556 0.03111 1.00000
  N5 N 0.25000 0.39784 0.65249 1.00000
  N6 N 0.25000 0.10216 0.15249 1.00000
  N7 N 0.75000 0.60216 0.34751 1.00000
  N8 N 0.75000 0.89784 0.84751 1.00000
  O1 O 0.07523 0.46779 0.69089 1.00000
  O2 O 0.42477 0.03221 0.19089 1.00000
  O3 O 0.57523 0.53221 0.30911 1.00000
  O4 O 0.92477 0.96779 0.80911 1.00000
  O5 O 0.92477 0.53221 0.30911 1.00000
  O6 O 0.57523 0.96779 0.80911 1.00000
  O7 O 0.42477 0.46779 0.69089 1.00000
  O8 O 0.07523 0.03221 0.19089 1.00000
  O9 O 0.25000 0.25738 0.57566 1.00000
  O10 O 0.25000 0.24262 0.07566 1.00000
  O11 O 0.75000 0.74262 0.42434 1.00000
  O12 O 0.75000 0.75738 0.92434 1.00000
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