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KZr(IO4)2

Alexandria ALEX

Alex-ID: agm004875279 · Space group: C2/m (#12)

Basic Information

Formula
KZr(IO4)2
Alex-ID
agm004875279
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.23
ų
Cell a
5.7987
Å
Cell b
6.5495
Å
Cell c
7.4952
Å
α angle
52.70
°
β angle
67.24
°
γ angle
63.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZr(IO4)2
K
1.00 · 8.3%
Zr
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
-1.5795
eV/atom
Corrected total energy
-71.3699
eV
Raw total energy
-65.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2914
eV
DOS at Fermi level
1.7492
Total magnetisation
0.9030
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

K2Zr(IO3)6 KIO3 KO12 ZrO2

Computed at

2023-01-03 20:07:03.147757

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: agm004875279).

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 agm004875279
data_agm004875279
_cell_length_a     5.79869
_cell_length_b     6.54955
_cell_length_c     7.49525
_cell_angle_alpha  52.70416
_cell_angle_beta   67.24295
_cell_angle_gamma  63.72509
_cell_volume       200.22935
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27785 0.25085 0.19346 1.00000
  I2 I 0.72215 0.74915 0.80654 1.00000
  O1 O 0.90491 0.40656 0.78362 1.00000
  O2 O 0.67774 0.53434 0.11018 1.00000
  O3 O 0.09509 0.59344 0.21638 1.00000
  O4 O 0.32226 0.46566 0.88982 1.00000
  O5 O 0.62385 0.01386 0.22041 1.00000
  O6 O 0.37615 0.98614 0.77959 1.00000
  O7 O 0.14188 0.01386 0.22041 1.00000
  O8 O 0.85812 0.98614 0.77959 1.00000
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