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H4C2NO2

Alexandria ALEX

Alex-ID: agm005265503 · Space group: C2/m (#12)

Basic Information

Formula
H4C2NO2
Alex-ID
agm005265503
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.38
ų
Cell a
6.6439
Å
Cell b
6.6439
Å
Cell c
4.5226
Å
α angle
78.76
°
β angle
78.76
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4C2NO2
H
8.00 · 44.4%
C
4.00 · 22.2%
N
2.00 · 11.1%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-0.8202
eV/atom
Corrected total energy
-113.3156
eV
Raw total energy
-110.5065
eV

Electronic Structure

Indirect band gap
2.8242
eV
Direct band gap
2.9517
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_139_spg12

Decomposition

H6C(NO)2 H5CNO3 C

Computed at

2023-05-07 13:55:11.881738

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: agm005265503).

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 agm005265503
data_agm005265503
_cell_length_a     6.64394
_cell_length_b     6.64394
_cell_length_c     4.52257
_cell_angle_alpha  78.76240
_cell_angle_beta   78.76240
_cell_angle_gamma  106.15577
_cell_volume       181.38101
_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 0.32554 0.86754 0.34947 1.00000
  H2 H 0.86754 0.32554 0.34947 1.00000
  H3 H 0.67446 0.13246 0.65053 1.00000
  H4 H 0.13246 0.67446 0.65053 1.00000
  H5 H 0.40364 0.72079 0.62550 1.00000
  H6 H 0.72079 0.40364 0.62550 1.00000
  H7 H 0.59636 0.27921 0.37450 1.00000
  H8 H 0.27921 0.59636 0.37450 1.00000
  C1 C 0.78402 0.78402 0.84045 1.00000
  C2 C 0.21598 0.21598 0.15955 1.00000
  C3 C 0.93608 0.93608 0.95439 1.00000
  C4 C 0.06392 0.06392 0.04561 1.00000
  N1 N 0.28637 0.71363 0.50000 1.00000
  N2 N 0.71363 0.28637 0.50000 1.00000
  O1 O 0.83276 0.61842 0.79600 1.00000
  O2 O 0.61842 0.83276 0.79600 1.00000
  O3 O 0.16724 0.38158 0.20400 1.00000
  O4 O 0.38158 0.16724 0.20400 1.00000
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