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HC2(NO2)2

Alexandria ALEX

Alex-ID: agm005258012 · Space group: P2_12_12 (#18)

Basic Information

Formula
HC2(NO2)2
Alex-ID
agm005258012
Elements
4
Sites
18
Space group
P2_12_12 (#18)
Crystal system
orthorhombic
Volume
455.46
ų
Cell a
3.8720
Å
Cell b
10.2549
Å
Cell c
11.4705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HC2(NO2)2
H
2.00 · 11.1%
C
4.00 · 22.2%
N
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
1.4236
eV/atom
Formation energy
0.1397
eV/atom
Corrected total energy
-112.3367
eV
Raw total energy
-106.7183
eV

Electronic Structure

Indirect band gap
2.6397
eV
Direct band gap
2.6397
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C2D4_158_spg18

Decomposition

H5CNO3 HCNO CO2 N2

Computed at

2023-05-07 15:03:09.732858

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: agm005258012).

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 agm005258012
data_agm005258012
_cell_length_a     3.87197
_cell_length_b     10.25493
_cell_length_c     11.47045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.45504
_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 0.23752 0.00000 0.50000 1.00000
  H2 H 0.76248 0.50000 0.00000 1.00000
  C1 C 0.07117 0.18933 0.03355 1.00000
  C2 C 0.07117 0.81067 0.96645 1.00000
  C3 C 0.92883 0.31067 0.53355 1.00000
  C4 C 0.92883 0.68933 0.46645 1.00000
  N1 N 0.36067 0.37118 0.25270 1.00000
  N2 N 0.36067 0.62882 0.74730 1.00000
  N3 N 0.63933 0.12882 0.75270 1.00000
  N4 N 0.63933 0.87118 0.24730 1.00000
  O1 O 0.23444 0.74542 0.03024 1.00000
  O2 O 0.23444 0.25458 0.96976 1.00000
  O3 O 0.76556 0.75458 0.53024 1.00000
  O4 O 0.76556 0.24542 0.46976 1.00000
  O5 O 0.90813 0.12377 0.09729 1.00000
  O6 O 0.90813 0.87623 0.90271 1.00000
  O7 O 0.09187 0.37623 0.59729 1.00000
  O8 O 0.09187 0.62377 0.40271 1.00000
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