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HEAS Data Platform · Materials Science Database

KH(IO3)2

Alexandria ALEX

Alex-ID: agm005249170 · Space group: Pca2_1 (#29)

Alexandria Database API

Basic Information

Formula
KH(IO3)2
Alex-ID
agm005249170
Elements
4
Sites
80
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,333.84
ų
Cell a
7.6785
Å
Cell b
8.7647
Å
Cell c
19.8193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH(IO3)2
K
8.00 · 10.0%
H
8.00 · 10.0%
I
16.00 · 20.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.1665
eV/atom
Corrected total energy
-390.8497
eV
Raw total energy
-357.1398
eV

Electronic Structure

Indirect band gap
3.4747
eV
Direct band gap
3.4787
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_115_spg29

Decomposition

KH(IO3)2

Computed at

2023-02-24 11:07:48.346277

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: agm005249170).

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 agm005249170
data_agm005249170
_cell_length_a     7.67854
_cell_length_b     8.76472
_cell_length_c     19.81926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1333.84218
_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 0.52104 0.51488 0.35248 1.00000
  K2 K 0.47896 0.48512 0.85248 1.00000
  K3 K 0.52104 0.98512 0.85248 1.00000
  K4 K 0.47896 0.01488 0.35248 1.00000
  K5 K 0.98782 0.53523 0.15635 1.00000
  K6 K 0.01218 0.46477 0.65635 1.00000
  K7 K 0.98782 0.96477 0.65635 1.00000
  K8 K 0.01218 0.03523 0.15635 1.00000
  H1 H 0.75855 0.50674 0.00437 1.00000
  H2 H 0.24145 0.49326 0.50437 1.00000
  H3 H 0.75855 0.99326 0.50437 1.00000
  H4 H 0.24145 0.00674 0.00437 1.00000
  H5 H 0.72642 0.25760 0.26184 1.00000
  H6 H 0.27358 0.74240 0.76184 1.00000
  H7 H 0.72642 0.24240 0.76184 1.00000
  H8 H 0.27358 0.75760 0.26184 1.00000
  I1 I 0.80577 0.83011 0.00246 1.00000
  I2 I 0.19423 0.16989 0.50246 1.00000
  I3 I 0.80577 0.66989 0.50246 1.00000
  I4 I 0.19423 0.33011 0.00246 1.00000
  I5 I 0.30612 0.72424 0.00382 1.00000
  I6 I 0.69388 0.27576 0.50382 1.00000
  I7 I 0.30612 0.77576 0.50382 1.00000
  I8 I 0.69388 0.22424 0.00382 1.00000
  I9 I 0.94719 0.81061 0.33032 1.00000
  I10 I 0.05281 0.18939 0.83032 1.00000
  I11 I 0.94719 0.68939 0.83032 1.00000
  I12 I 0.05281 0.31061 0.33032 1.00000
  I13 I 0.53961 0.75447 0.18779 1.00000
  I14 I 0.46039 0.24553 0.68779 1.00000
  I15 I 0.53961 0.74553 0.68779 1.00000
  I16 I 0.46039 0.25447 0.18779 1.00000
  O1 O 0.71787 0.65334 0.96499 1.00000
  O2 O 0.28213 0.34666 0.46499 1.00000
  O3 O 0.71787 0.84666 0.46499 1.00000
  O4 O 0.28213 0.15334 0.96499 1.00000
  O5 O 0.60614 0.94492 0.98764 1.00000
  O6 O 0.39386 0.05508 0.48764 1.00000
  O7 O 0.60614 0.55508 0.48764 1.00000
  O8 O 0.39386 0.44492 0.98764 1.00000
  O9 O 0.78164 0.79374 0.09327 1.00000
  O10 O 0.21836 0.20626 0.59327 1.00000
  O11 O 0.78164 0.70626 0.59327 1.00000
  O12 O 0.21836 0.29374 0.09327 1.00000
  O13 O 0.10347 0.62412 0.02507 1.00000
  O14 O 0.89653 0.37588 0.52507 1.00000
  O15 O 0.10347 0.87588 0.52507 1.00000
  O16 O 0.89653 0.12412 0.02507 1.00000
  O17 O 0.20146 0.91410 0.03281 1.00000
  O18 O 0.79854 0.08590 0.53281 1.00000
  O19 O 0.20146 0.58590 0.53281 1.00000
  O20 O 0.79854 0.41410 0.03281 1.00000
  O21 O 0.27930 0.74799 0.91335 1.00000
  O22 O 0.72070 0.25201 0.41335 1.00000
  O23 O 0.27930 0.75201 0.41335 1.00000
  O24 O 0.72070 0.24799 0.91335 1.00000
  O25 O 0.07832 0.76554 0.25504 1.00000
  O26 O 0.92168 0.23446 0.75504 1.00000
  O27 O 0.07832 0.73446 0.75504 1.00000
  O28 O 0.92168 0.26554 0.25504 1.00000
  O29 O 0.87920 0.62039 0.35816 1.00000
  O30 O 0.12080 0.37961 0.85816 1.00000
  O31 O 0.87920 0.87961 0.85816 1.00000
  O32 O 0.12080 0.12039 0.35816 1.00000
  O33 O 0.75535 0.88172 0.28599 1.00000
  O34 O 0.24465 0.11828 0.78599 1.00000
  O35 O 0.75535 0.61828 0.78599 1.00000
  O36 O 0.24465 0.38172 0.28599 1.00000
  O37 O 0.35977 0.69712 0.13357 1.00000
  O38 O 0.64023 0.30288 0.63357 1.00000
  O39 O 0.35977 0.80288 0.63357 1.00000
  O40 O 0.64023 0.19712 0.13357 1.00000
  O41 O 0.40769 0.75463 0.27059 1.00000
  O42 O 0.59231 0.24537 0.77059 1.00000
  O43 O 0.40769 0.74537 0.77059 1.00000
  O44 O 0.59231 0.25463 0.27059 1.00000
  O45 O 0.64512 0.57353 0.20276 1.00000
  O46 O 0.35488 0.42647 0.70276 1.00000
  O47 O 0.64512 0.92647 0.70276 1.00000
  O48 O 0.35488 0.07353 0.20276 1.00000
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