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Zn(IO3)2

Alexandria ALEX

Alex-ID: agm005687014 · Space group: C2/c (#15)

Basic Information

Formula
Zn(IO3)2
Alex-ID
agm005687014
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
335.92
ų
Cell a
8.9583
Å
Cell b
6.4590
Å
Cell c
6.4590
Å
α angle
80.79
°
β angle
71.65
°
γ angle
71.65
°

Composition

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

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.9697
eV/atom
Corrected total energy
-85.7102
eV
Raw total energy
-77.2827
eV

Electronic Structure

Indirect band gap
3.0361
eV
Direct band gap
3.3175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_865_spg15

Decomposition

Zn(IO3)2

Computed at

2023-07-09 04:47:09.047334

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: agm005687014).

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 agm005687014
data_agm005687014
_cell_length_a     8.95833
_cell_length_b     6.45897
_cell_length_c     6.45897
_cell_angle_alpha  80.79131
_cell_angle_beta   71.65005
_cell_angle_gamma  71.65004
_cell_volume       335.91543
_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
  Zn1 Zn 0.25000 0.09068 0.90932 1.00000
  Zn2 Zn 0.75000 0.90932 0.09068 1.00000
  I1 I 0.25945 0.64119 0.73102 1.00000
  I2 I 0.24055 0.26898 0.35881 1.00000
  I3 I 0.74055 0.35881 0.26898 1.00000
  I4 I 0.75945 0.73102 0.64119 1.00000
  O1 O 0.57354 0.67195 0.64226 1.00000
  O2 O 0.92646 0.35774 0.32805 1.00000
  O3 O 0.42646 0.32805 0.35774 1.00000
  O4 O 0.07354 0.64226 0.67195 1.00000
  O5 O 0.78979 0.90311 0.38057 1.00000
  O6 O 0.71021 0.61943 0.09689 1.00000
  O7 O 0.21021 0.09689 0.61943 1.00000
  O8 O 0.28979 0.38057 0.90311 1.00000
  O9 O 0.18475 0.81083 0.96678 1.00000
  O10 O 0.31525 0.03322 0.18917 1.00000
  O11 O 0.81525 0.18917 0.03322 1.00000
  O12 O 0.68475 0.96678 0.81083 1.00000
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