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HEAS Data Platform · Materials Science Database

K2H4IO5

Alexandria ALEX

Alex-ID: agm005267232 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2H4IO5
Alex-ID
agm005267232
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.69
ų
Cell a
6.2735
Å
Cell b
7.1008
Å
Cell c
9.0795
Å
α angle
79.81
°
β angle
93.94
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H4IO5
K
4.00 · 16.7%
H
8.00 · 33.3%
I
2.00 · 8.3%
O
10.00 · 41.7%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-1.3084
eV/atom
Corrected total energy
-114.4098
eV
Raw total energy
-107.3869
eV

Electronic Structure

Indirect band gap
3.6202
eV
Direct band gap
3.6576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1986
μB

Additional Information

Prototype ID

AB2C4D5_61_spg2

Decomposition

KH3O2 KIO3 H2O KI

Computed at

2023-05-09 17:31:56.216898

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: agm005267232).

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 agm005267232
data_agm005267232
_cell_length_a     6.27349
_cell_length_b     7.10084
_cell_length_c     9.07953
_cell_angle_alpha  79.81316
_cell_angle_beta   93.93700
_cell_angle_gamma  109.30120
_cell_volume       375.69268
_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 0.81072 0.61789 0.61254 1.00000
  K2 K 0.18928 0.38211 0.38746 1.00000
  K3 K 0.17761 0.29005 0.90346 1.00000
  K4 K 0.82239 0.70995 0.09654 1.00000
  H1 H 0.94018 0.99849 0.49086 1.00000
  H2 H 0.05982 0.00151 0.50914 1.00000
  H3 H 0.88850 0.21940 0.14733 1.00000
  H4 H 0.11150 0.78060 0.85267 1.00000
  H5 H 0.69693 0.24968 0.02947 1.00000
  H6 H 0.30307 0.75032 0.97053 1.00000
  H7 H 0.00343 0.00942 0.26248 1.00000
  H8 H 0.99657 0.99058 0.73752 1.00000
  I1 I 0.38636 0.91003 0.30226 1.00000
  I2 I 0.61364 0.08997 0.69774 1.00000
  O1 O 0.91745 0.88494 0.81773 1.00000
  O2 O 0.08255 0.11506 0.18227 1.00000
  O3 O 0.42646 0.77925 0.15379 1.00000
  O4 O 0.57354 0.22075 0.84621 1.00000
  O5 O 0.89441 0.26334 0.63730 1.00000
  O6 O 0.10559 0.73666 0.36270 1.00000
  O7 O 0.55682 0.81347 0.45006 1.00000
  O8 O 0.44318 0.18653 0.54994 1.00000
  O9 O 0.23391 0.71199 0.87409 1.00000
  O10 O 0.76609 0.28801 0.12591 1.00000
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