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H4N2O3

Alexandria ALEX

Alex-ID: agm005502422 · Space group: C2 (#5)

Basic Information

Formula
H4N2O3
Alex-ID
agm005502422
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
122.43
ų
Cell a
5.3144
Å
Cell b
5.3144
Å
Cell c
5.9873
Å
α angle
85.00
°
β angle
85.00
°
γ angle
132.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4N2O3
H
4.00 · 44.4%
N
2.00 · 22.2%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5003
eV/atom
Formation energy
-0.5670
eV/atom
Corrected total energy
-48.8419
eV
Raw total energy
-46.7350
eV

Electronic Structure

Indirect band gap
1.0251
eV
Direct band gap
1.0691
eV
DOS at Fermi level
-0.0143
Total magnetisation
1.9919
μB

Additional Information

Prototype ID

A2B3C4_669_spg5

Decomposition

N2O H2O

Computed at

2023-03-20 08:38:52.265504

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: agm005502422).

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 agm005502422
data_agm005502422
_cell_length_a     5.31441
_cell_length_b     5.31441
_cell_length_c     5.98732
_cell_angle_alpha  84.99752
_cell_angle_beta   84.99752
_cell_angle_gamma  132.15323
_cell_volume       122.42976
_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
  H1 H 0.37908 0.25573 0.99351 1.00000
  H2 H 0.74427 0.62092 0.00649 1.00000
  H3 H 0.83322 0.11244 0.87221 1.00000
  H4 H 0.88756 0.16678 0.12779 1.00000
  N1 N 0.92804 0.07196 0.00000 1.00000
  N2 N 0.28835 0.71165 0.50000 1.00000
  O1 O 0.62205 0.37795 0.00000 1.00000
  O2 O 0.09020 0.61207 0.36922 1.00000
  O3 O 0.38793 0.90980 0.63078 1.00000
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