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INO3

Alexandria ALEX

Alex-ID: agm005238807 · Space group: Pna2_1 (#33)

Basic Information

Formula
INO3
Alex-ID
agm005238807
Elements
3
Sites
20
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
421.60
ų
Cell a
8.4658
Å
Cell b
7.0467
Å
Cell c
7.0672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
INO3
I
4.00 · 20.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.5423
eV/atom
Corrected total energy
-108.3542
eV
Raw total energy
-99.9267
eV

Electronic Structure

Indirect band gap
1.1658
eV
Direct band gap
1.3718
eV
DOS at Fermi level
-0.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9684_spg33

Decomposition

IN4 NO2 I2O5

Computed at

2023-05-08 10:58:05.654622

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: agm005238807).

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 agm005238807
data_agm005238807
_cell_length_a     8.46581
_cell_length_b     7.04667
_cell_length_c     7.06722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.60040
_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
  I1 I 0.48582 0.54456 0.10948 1.00000
  I2 I 0.51418 0.45544 0.60948 1.00000
  I3 I 0.98582 0.95544 0.60948 1.00000
  I4 I 0.01418 0.04456 0.10948 1.00000
  N1 N 0.44674 0.88049 0.63912 1.00000
  N2 N 0.55326 0.11951 0.13912 1.00000
  N3 N 0.94674 0.61951 0.13912 1.00000
  N4 N 0.05326 0.38049 0.63912 1.00000
  O1 O 0.61737 0.26372 0.06155 1.00000
  O2 O 0.38263 0.73628 0.56155 1.00000
  O3 O 0.11737 0.23628 0.56155 1.00000
  O4 O 0.88263 0.76372 0.06155 1.00000
  O5 O 0.93512 0.36486 0.73570 1.00000
  O6 O 0.06488 0.63514 0.23570 1.00000
  O7 O 0.43512 0.13514 0.23570 1.00000
  O8 O 0.56488 0.86486 0.73570 1.00000
  O9 O 0.38598 0.46115 0.85916 1.00000
  O10 O 0.61402 0.53885 0.35916 1.00000
  O11 O 0.88598 0.03885 0.35916 1.00000
  O12 O 0.11402 0.96115 0.85916 1.00000
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