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Co(IO3)2

Alexandria ALEX

Alex-ID: agm005239731 · Space group: Cm (#8)

Basic Information

Formula
Co(IO3)2
Alex-ID
agm005239731
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
158.49
ų
Cell a
6.6776
Å
Cell b
6.6776
Å
Cell c
5.2609
Å
α angle
80.93
°
β angle
80.93
°
γ angle
132.71
°

Composition

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

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
-0.7486
eV/atom
Corrected total energy
-46.7102
eV
Raw total energy
-40.6225
eV

Electronic Structure

Indirect band gap
1.7896
eV
Direct band gap
1.9778
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9457
μB

Additional Information

Prototype ID

AB2C6_1685_spg8

Decomposition

Co(IO3)2

Computed at

2023-04-21 04:34:19.422490

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: agm005239731).

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 agm005239731
data_agm005239731
_cell_length_a     6.67764
_cell_length_b     6.67764
_cell_length_c     5.26093
_cell_angle_alpha  80.93040
_cell_angle_beta   80.93040
_cell_angle_gamma  132.71276
_cell_volume       158.49449
_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
  Co1 Co 0.88396 0.88396 0.88747 1.00000
  I1 I 0.68154 0.40147 0.52772 1.00000
  I2 I 0.40147 0.68154 0.52772 1.00000
  O1 O 0.61428 0.02640 0.25190 1.00000
  O2 O 0.02640 0.61428 0.25190 1.00000
  O3 O 0.67199 0.67199 0.29625 1.00000
  O4 O 0.59847 0.84895 0.75897 1.00000
  O5 O 0.84895 0.59847 0.75897 1.00000
  O6 O 0.27285 0.27285 0.73911 1.00000
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