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HEAS Data Platform · Materials Science Database

K2IO5

Alexandria ALEX

Alex-ID: agm006012633 · Space group: C2/c (#15)

Basic Information

Formula
K2IO5
Alex-ID
agm006012633
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
266.10
ų
Cell a
6.3231
Å
Cell b
7.3217
Å
Cell c
7.5507
Å
α angle
61.11
°
β angle
65.25
°
γ angle
64.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2IO5
K
4.00 · 25.0%
I
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-1.2744
eV/atom
Corrected total energy
-77.4809
eV
Raw total energy
-70.4580
eV

Electronic Structure

Indirect band gap
0.0219
eV
Direct band gap
0.0219
eV
DOS at Fermi level
4.1285
Total magnetisation
2.0419
μB

Additional Information

Prototype ID

AB2C5_1294_spg15

Decomposition

K4I2O9 KIO3 KO4

Computed at

2023-09-02 23:15:38

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: agm006012633).

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 agm006012633
data_agm006012633
_cell_length_a     6.32314
_cell_length_b     7.32170
_cell_length_c     7.55069
_cell_angle_alpha  61.10727
_cell_angle_beta   65.24666
_cell_angle_gamma  64.41764
_cell_volume       266.10478
_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 0.61326 0.41831 0.35011 1.00000
  K2 K 0.28604 0.14820 0.28023 1.00000
  K3 K 0.61832 0.91831 0.85011 1.00000
  K4 K 0.28553 0.64820 0.78023 1.00000
  I1 I 0.95069 0.78374 0.31429 1.00000
  I2 I 0.95128 0.28374 0.81429 1.00000
  O1 O 0.74362 0.28931 0.69565 1.00000
  O2 O 0.01049 0.59219 0.19127 1.00000
  O3 O 0.15964 0.27781 0.93258 1.00000
  O4 O 0.27142 0.78931 0.19565 1.00000
  O5 O 0.20605 0.09219 0.69127 1.00000
  O6 O 0.62997 0.77781 0.43258 1.00000
  O7 O 0.69710 0.47511 0.93770 1.00000
  O8 O 0.89009 0.97511 0.43770 1.00000
  O9 O 0.83321 0.03373 0.06425 1.00000
  O10 O 0.06881 0.53373 0.56425 1.00000
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