KH(IO3)2
Alexandria ALEXAlex-ID: agm005242001 · Space group: P2_1/c (#14)
Basic Information
Formula
KH(IO3)2
Alex-ID
agm005242001
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,321.44
ų
Cell a
8.3260
Å
Cell b
7.1986
Å
Cell c
22.2938
Å
α angle
81.48
°
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
0.0000
eV/atom
Formation energy
-1.1671
eV/atom
Corrected total energy
-390.8963
eV
Raw total energy
-357.1864
eV
Electronic Structure
Indirect band gap
3.2119
eV
Direct band gap
3.2471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D6_2073_spg14
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: agm005242001).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005242001
data_agm005242001
_cell_length_a 8.32602
_cell_length_b 7.19856
_cell_length_c 22.29376
_cell_angle_alpha 81.48086
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1321.44194
_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 0.37050 0.74699 0.00358 1.00000
K2 K 0.87050 0.25301 0.49642 1.00000
K3 K 0.62950 0.25301 0.99642 1.00000
K4 K 0.12950 0.74699 0.50358 1.00000
K5 K 0.12839 0.84195 0.17169 1.00000
K6 K 0.62839 0.15805 0.32831 1.00000
K7 K 0.87161 0.15805 0.82831 1.00000
K8 K 0.37161 0.84195 0.67169 1.00000
H1 H 0.85002 0.47090 0.24624 1.00000
H2 H 0.35002 0.52910 0.25376 1.00000
H3 H 0.14998 0.52910 0.75376 1.00000
H4 H 0.64998 0.47090 0.74624 1.00000
H5 H 0.35633 0.22107 0.25032 1.00000
H6 H 0.85633 0.77893 0.24968 1.00000
H7 H 0.64367 0.77893 0.74968 1.00000
H8 H 0.14367 0.22107 0.75032 1.00000
I1 I 0.61424 0.82918 0.15291 1.00000
I2 I 0.11424 0.17082 0.34709 1.00000
I3 I 0.38576 0.17082 0.84709 1.00000
I4 I 0.88576 0.82918 0.65291 1.00000
I5 I 0.88496 0.77821 0.99739 1.00000
I6 I 0.38496 0.22179 0.50261 1.00000
I7 I 0.11504 0.22179 0.00261 1.00000
I8 I 0.61504 0.77821 0.49739 1.00000
I9 I 0.88419 0.32968 0.15284 1.00000
I10 I 0.38419 0.67032 0.34716 1.00000
I11 I 0.11581 0.67032 0.84716 1.00000
I12 I 0.61581 0.32968 0.65284 1.00000
I13 I 0.37554 0.34210 0.13759 1.00000
I14 I 0.87554 0.65790 0.36241 1.00000
I15 I 0.62446 0.65790 0.86241 1.00000
I16 I 0.12446 0.34210 0.63759 1.00000
O1 O 0.78230 0.93981 0.18845 1.00000
O2 O 0.28230 0.06019 0.31155 1.00000
O3 O 0.21770 0.06019 0.81155 1.00000
O4 O 0.71770 0.93981 0.68845 1.00000
O5 O 0.44596 0.98219 0.16474 1.00000
O6 O 0.94596 0.01781 0.33526 1.00000
O7 O 0.55404 0.01781 0.83526 1.00000
O8 O 0.05404 0.98219 0.66474 1.00000
O9 O 0.64968 0.90067 0.07171 1.00000
O10 O 0.14968 0.09933 0.42829 1.00000
O11 O 0.35032 0.09933 0.92829 1.00000
O12 O 0.85032 0.90067 0.57171 1.00000
O13 O 0.86271 0.01429 0.95507 1.00000
O14 O 0.36271 0.98571 0.54493 1.00000
O15 O 0.13729 0.98571 0.04493 1.00000
O16 O 0.63729 0.01429 0.45507 1.00000
O17 O 0.05052 0.68896 0.95412 1.00000
O18 O 0.55052 0.31104 0.54588 1.00000
O19 O 0.94948 0.31104 0.04588 1.00000
O20 O 0.44948 0.68896 0.45412 1.00000
O21 O 0.70800 0.66156 0.96863 1.00000
O22 O 0.20800 0.33844 0.53137 1.00000
O23 O 0.29200 0.33844 0.03137 1.00000
O24 O 0.79200 0.66156 0.46863 1.00000
O25 O 0.90936 0.58108 0.13152 1.00000
O26 O 0.40936 0.41892 0.36848 1.00000
O27 O 0.09064 0.41892 0.86848 1.00000
O28 O 0.59064 0.58108 0.63152 1.00000
O29 O 0.80503 0.35204 0.23388 1.00000
O30 O 0.30503 0.64796 0.26612 1.00000
O31 O 0.19497 0.64796 0.76612 1.00000
O32 O 0.69497 0.35204 0.73388 1.00000
O33 O 0.08540 0.24871 0.17716 1.00000
O34 O 0.58540 0.75129 0.32284 1.00000
O35 O 0.91460 0.75129 0.82284 1.00000
O36 O 0.41460 0.24871 0.67716 1.00000
O37 O 0.32960 0.59105 0.12744 1.00000
O38 O 0.82960 0.40895 0.37256 1.00000
O39 O 0.67040 0.40895 0.87256 1.00000
O40 O 0.17040 0.59105 0.62744 1.00000
O41 O 0.41513 0.33166 0.22692 1.00000
O42 O 0.91513 0.66834 0.27308 1.00000
O43 O 0.58487 0.66834 0.77308 1.00000
O44 O 0.08487 0.33166 0.72692 1.00000
O45 O 0.58239 0.36813 0.11138 1.00000
O46 O 0.08239 0.63187 0.38862 1.00000
O47 O 0.41761 0.63187 0.88862 1.00000
O48 O 0.91761 0.36813 0.61138 1.00000
