K12Se6O
Alexandria ALEXAlex-ID: agm006089764 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_2_spg148
K2Se K2SeO3
2023-08-26 06:10:04.766917
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089764).
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 agm006089764
data_agm006089764
_cell_length_a 9.18235
_cell_length_b 9.18235
_cell_length_c 9.18235
_cell_angle_alpha 98.61793
_cell_angle_beta 98.61793
_cell_angle_gamma 98.61792
_cell_volume 744.98248
_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 0.82224 0.55250 0.40749 1.00000
K2 K 0.40749 0.82224 0.55250 1.00000
K3 K 0.55250 0.40749 0.82224 1.00000
K4 K 0.17776 0.44750 0.59251 1.00000
K5 K 0.59251 0.17776 0.44750 1.00000
K6 K 0.44750 0.59251 0.17776 1.00000
K7 K 0.05649 0.95903 0.29697 1.00000
K8 K 0.04097 0.70303 0.94351 1.00000
K9 K 0.70303 0.94351 0.04097 1.00000
K10 K 0.94351 0.04097 0.70303 1.00000
K11 K 0.95903 0.29697 0.05649 1.00000
K12 K 0.29697 0.05649 0.95903 1.00000
Se1 Se 0.71253 0.86479 0.39001 1.00000
Se2 Se 0.60999 0.28747 0.13521 1.00000
Se3 Se 0.13521 0.60999 0.28747 1.00000
Se4 Se 0.28747 0.13521 0.60999 1.00000
Se5 Se 0.39001 0.71253 0.86479 1.00000
Se6 Se 0.86479 0.39001 0.71253 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
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