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Cd(IO3)2

Alexandria ALEX

Alex-ID: agm005653183 · Space group: C2/c (#15)

Basic Information

Formula
Cd(IO3)2
Alex-ID
agm005653183
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
314.10
ų
Cell a
6.4259
Å
Cell b
7.1420
Å
Cell c
7.1420
Å
α angle
98.75
°
β angle
80.82
°
γ angle
80.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(IO3)2
Cd
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.9497
eV/atom
Corrected total energy
-84.6405
eV
Raw total energy
-76.2130
eV

Electronic Structure

Indirect band gap
2.7602
eV
Direct band gap
2.8231
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_856_spg15

Decomposition

Cd(IO3)2

Computed at

2023-07-09 01:10:39.589705

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: agm005653183).

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 agm005653183
data_agm005653183
_cell_length_a     6.42593
_cell_length_b     7.14203
_cell_length_c     7.14203
_cell_angle_alpha  98.74873
_cell_angle_beta   80.82419
_cell_angle_gamma  80.82418
_cell_volume       314.09796
_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
  Cd1 Cd 0.25000 0.08502 0.91498 1.00000
  Cd2 Cd 0.75000 0.91498 0.08502 1.00000
  I1 I 0.28381 0.56142 0.80045 1.00000
  I2 I 0.21619 0.19955 0.43858 1.00000
  I3 I 0.71619 0.43858 0.19955 1.00000
  I4 I 0.78381 0.80045 0.56142 1.00000
  O1 O 0.55569 0.69968 0.49214 1.00000
  O2 O 0.94431 0.50786 0.30032 1.00000
  O3 O 0.44431 0.30032 0.50786 1.00000
  O4 O 0.05569 0.49214 0.69968 1.00000
  O5 O 0.80702 0.97145 0.39557 1.00000
  O6 O 0.69298 0.60443 0.02855 1.00000
  O7 O 0.19298 0.02855 0.60443 1.00000
  O8 O 0.30702 0.39557 0.97145 1.00000
  O9 O 0.12764 0.79588 0.95064 1.00000
  O10 O 0.37236 0.04936 0.20412 1.00000
  O11 O 0.87236 0.20412 0.04936 1.00000
  O12 O 0.62764 0.95064 0.79588 1.00000
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