H8Se(NO2)2

Alexandria ALEX

Alex-ID: agm005250020 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

H8Se(NO2)2

Alex-ID

agm005250020

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

288.58

Å³

Cell a

6.8160

Cell b

6.8160

Cell c

7.8657

α angle

70.23

β angle

70.23

γ angle

58.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H8Se(NO2)2

16.00 · 53.3%

2.00 · 6.7%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.1606

eV/atom

Formation energy

-0.9600

eV/atom

Corrected total energy

-159.0937

Raw total energy

-153.4754

Electronic Structure

Indirect band gap

3.6945

Direct band gap

3.7976

DOS at Fermi level

0.0000

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB2C4D8_153_spg12

Decomposition

SeN H2O N2

Computed at

2023-05-14 02:43:03.090595

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: agm005250020).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005250020
data_agm005250020
_cell_length_a     6.81603
_cell_length_b     6.81603
_cell_length_c     7.86571
_cell_angle_alpha  70.22557
_cell_angle_beta   70.22557
_cell_angle_gamma  58.99166
_cell_volume       288.57652
_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 0.33493 0.08516 0.19420 1.00000
  H2 H 0.91484 0.66507 0.80580 1.00000
  H3 H 0.66507 0.91484 0.80580 1.00000
  H4 H 0.08516 0.33493 0.19420 1.00000
  H5 H 0.56929 0.31826 0.19646 1.00000
  H6 H 0.68174 0.43071 0.80354 1.00000
  H7 H 0.43071 0.68174 0.80354 1.00000
  H8 H 0.31826 0.56929 0.19646 1.00000
  H9 H 0.85163 0.85163 0.60111 1.00000
  H10 H 0.14837 0.14837 0.39889 1.00000
  H11 H 0.59787 0.59787 0.59967 1.00000
  H12 H 0.40213 0.40213 0.40033 1.00000
  H13 H 0.92645 0.92645 0.74453 1.00000
  H14 H 0.07355 0.07355 0.25547 1.00000
  H15 H 0.54992 0.54992 0.25704 1.00000
  H16 H 0.45008 0.45008 0.74296 1.00000
  Se1 Se 0.18093 0.18093 0.77094 1.00000
  Se2 Se 0.81907 0.81907 0.22906 1.00000
  N1 N 0.83996 0.83996 0.74033 1.00000
  N2 N 0.16004 0.16004 0.25967 1.00000
  N3 N 0.53862 0.53862 0.73990 1.00000
  N4 N 0.46138 0.46138 0.26010 1.00000
  O1 O 0.64380 0.05793 0.10002 1.00000
  O2 O 0.94207 0.35620 0.89998 1.00000
  O3 O 0.35620 0.94207 0.89998 1.00000
  O4 O 0.05793 0.64380 0.10002 1.00000
  O5 O 0.09889 0.09889 0.63873 1.00000
  O6 O 0.90111 0.90111 0.36127 1.00000
  O7 O 0.33205 0.33205 0.63959 1.00000
  O8 O 0.66795 0.66795 0.36041 1.00000

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