Navigation

HEAS Data Platform · Materials Science Database

K2PaIO6

Alexandria ALEX

Alex-ID: agm004923945 · Space group: R3m (#160)

Basic Information

Formula
K2PaIO6
Alex-ID
agm004923945
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
160.22
ų
Cell a
6.0989
Å
Cell b
6.0989
Å
Cell c
6.0945
Å
α angle
59.95
°
β angle
59.95
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PaIO6
K
2.00 · 20.0%
Pa
1.00 · 10.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-2.3628
eV/atom
Corrected total energy
-66.6301
eV
Raw total energy
-62.4164
eV

Electronic Structure

Indirect band gap
2.2457
eV
Direct band gap
2.4098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_448_spg107

Decomposition

KIO3 KPaO3

Computed at

2022-07-30 10:38:57.527826

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: agm004923945).

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 agm004923945
data_agm004923945
_cell_length_a     6.09895
_cell_length_b     6.09892
_cell_length_c     6.09453
_cell_angle_alpha  59.94901
_cell_angle_beta   59.94725
_cell_angle_gamma  60.03595
_cell_volume       160.21751
_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 0.56452 0.56452 0.30667 1.00000
  K2 K 0.06493 0.06492 0.80557 1.00000
  Pa1 Pa 0.81411 0.81411 0.55801 1.00000
  I1 I 0.31165 0.31162 0.06598 1.00000
  O1 O 0.55177 0.07721 0.29325 1.00000
  O2 O 0.07637 0.07730 0.29410 1.00000
  O3 O 0.07808 0.55178 0.29327 1.00000
  O4 O 0.56998 0.56880 0.80026 1.00000
  O5 O 0.56978 0.06035 0.79910 1.00000
  O6 O 0.06040 0.57099 0.79898 1.00000
Get direct link