Navigation

HEAS Data Platform · Materials Science Database

KSe(IO4)2

Alexandria ALEX

Alex-ID: agm004874071 · Space group: C2/m (#12)

Basic Information

Formula
KSe(IO4)2
Alex-ID
agm004874071
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.87
ų
Cell a
5.6111
Å
Cell b
6.3844
Å
Cell c
7.4571
Å
α angle
53.69
°
β angle
67.90
°
γ angle
63.93
°

Composition

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

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-0.9057
eV/atom
Corrected total energy
-58.2266
eV
Raw total energy
-52.6083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

K2Se2O7 K2I4O11 SeO2 I2O5

Computed at

2023-01-03 17:34:30.136311

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: agm004874071).

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 agm004874071
data_agm004874071
_cell_length_a     5.61110
_cell_length_b     6.38438
_cell_length_c     7.45708
_cell_angle_alpha  53.69100
_cell_angle_beta   67.89985
_cell_angle_gamma  63.93183
_cell_volume       190.87053
_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
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27776 0.26086 0.18361 1.00000
  I2 I 0.72224 0.73914 0.81639 1.00000
  O1 O 0.91027 0.37969 0.79976 1.00000
  O2 O 0.67808 0.52653 0.11730 1.00000
  O3 O 0.08973 0.62031 0.20024 1.00000
  O4 O 0.32192 0.47347 0.88270 1.00000
  O5 O 0.64010 0.01353 0.21125 1.00000
  O6 O 0.35990 0.98647 0.78875 1.00000
  O7 O 0.13512 0.01353 0.21125 1.00000
  O8 O 0.86488 0.98647 0.78875 1.00000
Get direct link