KPaSbO6
Alexandria ALEXAlex-ID: agm005069682 · Space group: P-31c (#163)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_10_spg163
KSbO3 KPaO3 PaSbO5 KO12
2022-08-09 13:02:19.980877
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005069682).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005069682
data_agm005069682
_cell_length_a 5.68002
_cell_length_b 5.68002
_cell_length_c 11.77423
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 328.97497
_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 0.00000 0.00000 0.00000 1.00000
K2 K 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.33333 0.66667 0.25000 1.00000
Pa2 Pa 0.66667 0.33333 0.75000 1.00000
Sb1 Sb 0.66667 0.33333 0.25000 1.00000
Sb2 Sb 0.33333 0.66667 0.75000 1.00000
O1 O 0.63089 0.60966 0.15482 1.00000
O2 O 0.97878 0.36911 0.15482 1.00000
O3 O 0.36911 0.97878 0.65482 1.00000
O4 O 0.02122 0.63089 0.84518 1.00000
O5 O 0.39034 0.36911 0.34518 1.00000
O6 O 0.97878 0.60966 0.34518 1.00000
O7 O 0.60966 0.97878 0.84518 1.00000
O8 O 0.63089 0.02122 0.34518 1.00000
O9 O 0.02122 0.39034 0.65482 1.00000
O10 O 0.39034 0.02122 0.15482 1.00000
O11 O 0.60966 0.63089 0.65482 1.00000
O12 O 0.36911 0.39034 0.84518 1.00000
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