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Zr(IO3)4

Alexandria ALEX

Alex-ID: agm024018882 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Zr(IO3)4
Alex-ID
agm024018882
Elements
3
Sites
34
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
530.28
ų
Cell a
10.1083
Å
Cell b
10.1083
Å
Cell c
5.1898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(IO3)4
Zr
2.00 · 5.9%
I
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.2900
eV/atom
Corrected total energy
-192.3532
eV
Raw total energy
-175.4982
eV

Electronic Structure

Indirect band gap
2.9117
eV
Direct band gap
2.9534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_35_spg86

Decomposition

Zr(IO3)4

Computed at

2025-01-26 23:11:29

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: agm024018882).

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 agm024018882
data_agm024018882
_cell_length_a     10.10827
_cell_length_b     10.10827
_cell_length_c     5.18977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.27582
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  I1 I 0.26584 0.99431 0.95557 1.00000
  I2 I 0.76584 0.49431 0.54443 1.00000
  I3 I 0.23416 0.50569 0.54443 1.00000
  I4 I 0.00569 0.26584 0.04443 1.00000
  I5 I 0.49431 0.23416 0.45557 1.00000
  I6 I 0.99431 0.73416 0.04443 1.00000
  I7 I 0.50569 0.76584 0.45557 1.00000
  I8 I 0.73416 0.00569 0.95557 1.00000
  O1 O 0.68784 0.56894 0.83344 1.00000
  O2 O 0.43106 0.68784 0.16656 1.00000
  O3 O 0.38164 0.89330 0.49361 1.00000
  O4 O 0.64176 0.56653 0.31691 1.00000
  O5 O 0.56653 0.35824 0.68309 1.00000
  O6 O 0.93106 0.18784 0.33344 1.00000
  O7 O 0.93347 0.14176 0.81691 1.00000
  O8 O 0.56894 0.31216 0.16656 1.00000
  O9 O 0.06894 0.81216 0.33344 1.00000
  O10 O 0.43347 0.64176 0.68309 1.00000
  O11 O 0.11836 0.60670 0.00639 1.00000
  O12 O 0.61836 0.10670 0.49361 1.00000
  O13 O 0.10670 0.38164 0.50639 1.00000
  O14 O 0.81216 0.93106 0.66656 1.00000
  O15 O 0.18784 0.06894 0.66656 1.00000
  O16 O 0.89330 0.61836 0.50639 1.00000
  O17 O 0.14176 0.06653 0.18309 1.00000
  O18 O 0.35824 0.43347 0.31691 1.00000
  O19 O 0.39330 0.11836 0.99361 1.00000
  O20 O 0.60670 0.88164 0.99361 1.00000
  O21 O 0.88164 0.39330 0.00639 1.00000
  O22 O 0.85824 0.93347 0.18309 1.00000
  O23 O 0.31216 0.43106 0.83344 1.00000
  O24 O 0.06653 0.85824 0.81691 1.00000
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