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H8(NO2)3

Alexandria ALEX

Alex-ID: agm005261376 · Space group: P1 (#1)

Basic Information

Formula
H8(NO2)3
Alex-ID
agm005261376
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.98
ų
Cell a
5.4215
Å
Cell b
6.3330
Å
Cell c
5.0059
Å
α angle
93.09
°
β angle
96.18
°
γ angle
94.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8(NO2)3
H
8.00 · 47.1%
N
3.00 · 17.6%
O
6.00 · 35.3%

Energy & Stability

Energy above hull
0.4381
eV/atom
Formation energy
-0.6891
eV/atom
Corrected total energy
-91.2400
eV
Raw total energy
-87.0263
eV

Electronic Structure

Indirect band gap
1.1243
eV
Direct band gap
1.1739
eV
DOS at Fermi level
-0.0182
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A3B6C8_11_spg1

Decomposition

H7NO6 N2O H2O

Computed at

2023-05-07 12:28:06.638693

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: agm005261376).

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 agm005261376
data_agm005261376
_cell_length_a     5.42153
_cell_length_b     6.33299
_cell_length_c     5.00589
_cell_angle_alpha  93.08544
_cell_angle_beta   96.17907
_cell_angle_gamma  94.63673
_cell_volume       169.97760
_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 0.33560 0.05644 0.03725 1.00000
  H2 H 0.33643 0.49143 0.66543 1.00000
  H3 H 0.32203 0.49219 0.31544 1.00000
  H4 H 0.52498 0.67302 0.51486 1.00000
  H5 H 0.57567 0.41451 0.50029 1.00000
  H6 H 0.60909 0.99016 0.19427 1.00000
  H7 H 0.60160 0.22034 0.04255 1.00000
  H8 H 0.56641 0.99236 0.84417 1.00000
  N1 N 0.10134 0.93542 0.47164 1.00000
  N2 N 0.52461 0.06250 0.02792 1.00000
  N3 N 0.43741 0.51566 0.49896 1.00000
  O1 O 0.94903 0.42553 0.89343 1.00000
  O2 O 0.67111 0.91839 0.53637 1.00000
  O3 O 0.81189 0.45794 0.09862 1.00000
  O4 O 0.03050 0.00889 0.26036 1.00000
  O5 O 0.91909 0.88087 0.63444 1.00000
  O6 O 0.20319 0.46434 0.96400 1.00000
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