K2PaIO6
Alexandria ALEXAlex-ID: agm004923945 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_448_spg107
KIO3 KPaO3
2022-07-30 10:38:57.527826
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004923945).
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
@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
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# 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
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