Navigation

HEAS Data Platform · Materials Science Database

KPuIO6

Alexandria ALEX

Alex-ID: agm005069719 · Space group: P1 (#1)

Basic Information

Formula
KPuIO6
Alex-ID
agm005069719
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.68
ų
Cell a
5.8666
Å
Cell b
5.9071
Å
Cell c
5.7385
Å
α angle
91.15
°
β angle
89.89
°
γ angle
60.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuIO6
K
1.00 · 11.1%
Pu
1.00 · 11.1%
I
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-2.0366
eV/atom
Corrected total energy
-65.0627
eV
Raw total energy
-60.8489
eV

Electronic Structure

Indirect band gap
0.0833
eV
Direct band gap
0.1221
eV
DOS at Fermi level
4.3387
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K2Pu3(IO5)4 KIO3 K2Pu2O7

Computed at

2022-12-17 16:55:44.732236

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: agm005069719).

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 agm005069719
data_agm005069719
_cell_length_a     5.86664
_cell_length_b     5.90712
_cell_length_c     5.73851
_cell_angle_alpha  91.14564
_cell_angle_beta   89.89042
_cell_angle_gamma  60.29195
_cell_volume       172.67868
_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 0.99142 0.99244 0.00054 1.00000
  Pu1 Pu 0.68207 0.67857 0.50172 1.00000
  I1 I 0.36225 0.34821 0.49724 1.00000
  O1 O 0.92613 0.43868 0.29141 1.00000
  O2 O 0.43760 0.91846 0.71037 1.00000
  O3 O 0.61509 0.35611 0.68920 1.00000
  O4 O 0.00966 0.62945 0.68731 1.00000
  O5 O 0.36244 0.60355 0.31024 1.00000
  O6 O 0.61309 0.03458 0.31188 1.00000
Get direct link