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H2INO2

Alexandria ALEX

Alex-ID: agm005276142 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula
H2INO2
Alex-ID
agm005276142
Elements
4
Sites
24
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
444.89
ų
Cell a
9.4815
Å
Cell b
9.4815
Å
Cell c
9.4815
Å
α angle
133.20
°
β angle
133.20
°
γ angle
68.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2INO2
H
8.00 · 33.3%
I
4.00 · 16.7%
N
4.00 · 16.7%
O
8.00 · 33.3%

Energy & Stability

Energy above hull
1.0886
eV/atom
Formation energy
0.1578
eV/atom
Corrected total energy
-99.8078
eV
Raw total energy
-94.1895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
9.5835
Total magnetisation
8.1276
μB

Additional Information

Prototype ID

ABC2D2_191_spg88

Decomposition

H7NO6 H3NO4 IN4 I

Computed at

2023-05-09 13:52:22.979616

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: agm005276142).

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 agm005276142
data_agm005276142
_cell_length_a     9.48150
_cell_length_b     9.48150
_cell_length_c     9.48150
_cell_angle_alpha  133.20347
_cell_angle_beta   133.20347
_cell_angle_gamma  68.33479
_cell_volume       444.88844
_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 0.28188 0.14426 0.78267 1.00000
  H2 H 0.36159 0.49921 0.21733 1.00000
  H3 H 0.89426 0.61159 0.36238 1.00000
  H4 H 0.46812 0.10574 0.71733 1.00000
  H5 H 0.24921 0.53188 0.63762 1.00000
  H6 H 0.38841 0.75079 0.28267 1.00000
  H7 H 0.85574 0.63841 0.13762 1.00000
  H8 H 0.50079 0.71812 0.86238 1.00000
  I1 I 0.87500 0.62500 0.75000 1.00000
  I2 I 0.87500 0.12500 0.25000 1.00000
  I3 I 0.37500 0.12500 0.25000 1.00000
  I4 I 0.87500 0.12500 0.75000 1.00000
  N1 N 0.37500 0.12500 0.75000 1.00000
  N2 N 0.37500 0.62500 0.25000 1.00000
  N3 N 0.87500 0.62500 0.25000 1.00000
  N4 N 0.37500 0.62500 0.75000 1.00000
  O1 O 0.93575 0.56439 0.52827 1.00000
  O2 O 0.03613 0.40748 0.47173 1.00000
  O3 O 0.31439 0.28613 0.12865 1.00000
  O4 O 0.81425 0.68561 0.97173 1.00000
  O5 O 0.15748 0.18575 0.87135 1.00000
  O6 O 0.71387 0.84252 0.02827 1.00000
  O7 O 0.43561 0.96387 0.37135 1.00000
  O8 O 0.59252 0.06425 0.62865 1.00000
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