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H4INO4

Alexandria ALEX

Alex-ID: agm005285471 · Space group: I4_1/a (#88)

Basic Information

Formula
H4INO4
Alex-ID
agm005285471
Elements
4
Sites
20
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
241.02
ų
Cell a
7.5428
Å
Cell b
7.5428
Å
Cell c
7.5428
Å
α angle
130.72
°
β angle
130.72
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4INO4
H
8.00 · 40.0%
I
2.00 · 10.0%
N
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3135
eV/atom
Formation energy
-0.7686
eV/atom
Corrected total energy
-99.9609
eV
Raw total energy
-94.3426
eV

Electronic Structure

Indirect band gap
2.4198
eV
Direct band gap
2.4597
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC4D4_9_spg88

Decomposition

H7NO6 H3NO4 IN4 I

Computed at

2023-05-08 01:22:42.120792

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: agm005285471).

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 agm005285471
data_agm005285471
_cell_length_a     7.54285
_cell_length_b     7.54285
_cell_length_c     7.54285
_cell_angle_alpha  130.71579
_cell_angle_beta   130.71579
_cell_angle_gamma  72.26502
_cell_volume       241.02254
_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 0.72696 0.06908 0.39588 1.00000
  H2 H 0.08108 0.97696 0.15788 1.00000
  H3 H 0.81908 0.92320 0.84212 1.00000
  H4 H 0.67320 0.33108 0.60412 1.00000
  H5 H 0.02304 0.18092 0.10412 1.00000
  H6 H 0.66892 0.27304 0.34212 1.00000
  H7 H 0.93092 0.32680 0.65788 1.00000
  H8 H 0.07680 0.91892 0.89588 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.25000 0.75000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
  O1 O 0.70574 0.78507 0.32381 1.00000
  O2 O 0.04426 0.46493 0.17619 1.00000
  O3 O 0.28873 0.86806 0.82381 1.00000
  O4 O 0.61806 0.29426 0.07933 1.00000
  O5 O 0.53507 0.71127 0.57933 1.00000
  O6 O 0.13194 0.95574 0.42067 1.00000
  O7 O 0.46127 0.38194 0.67619 1.00000
  O8 O 0.21493 0.53873 0.92067 1.00000
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