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In(IO3)2

Alexandria ALEX

Alex-ID: agm097115463 · Space group: P1 (#1)

Basic Information

Formula
In(IO3)2
Alex-ID
agm097115463
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.49
ų
Cell a
4.1823
Å
Cell b
4.0110
Å
Cell c
9.5543
Å
α angle
77.66
°
β angle
101.36
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(IO3)2
In
1.00 · 11.1%
I
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.9284
eV/atom
Corrected total energy
-43.9748
eV
Raw total energy
-39.7611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.1298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1720_spg2

Decomposition

In2O3 In(IO3)3 I

Computed at

2025-04-07 04:46:49

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: agm097115463).

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 agm097115463
data_agm097115463
_cell_length_a     4.18232
_cell_length_b     4.01095
_cell_length_c     9.55429
_cell_angle_alpha  77.65947
_cell_angle_beta   101.35767
_cell_angle_gamma  91.54112
_cell_volume       153.48528
_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
  In1 In 0.65735 0.62618 0.27704 1.00000
  I1 I 0.17365 0.22928 0.03861 1.00000
  I2 I 0.76073 0.66864 0.65574 1.00000
  O1 O 0.34674 0.63991 0.95419 1.00000
  O2 O 0.75334 0.43391 0.50378 1.00000
  O3 O 0.11510 0.68828 0.20907 1.00000
  O4 O 0.79341 0.27664 0.80024 1.00000
  O5 O 0.56966 0.16505 0.19533 1.00000
  O6 O 0.33003 0.77212 0.61600 1.00000
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