K2CaO6
Alexandria ALEXAlex-ID: agm005669262 · Space group: P-31m (#162)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2577_spg191
K2O3 CaO KO4
2023-07-09 01:16:11.900975
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669262).
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 agm005669262
data_agm005669262
_cell_length_a 5.35999
_cell_length_b 5.62589
_cell_length_c 5.62556
_cell_angle_alpha 119.99295
_cell_angle_beta 90.00052
_cell_angle_gamma 89.99965
_cell_volume 146.92061
_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 0.50000 0.33330 0.66666 1.00000
K2 K 0.50000 0.66670 0.33332 1.00000
Ca1 Ca 0.00000 0.00000 0.99999 1.00000
O1 O 0.87971 0.00000 0.54364 1.00000
O2 O 0.87972 0.54363 1.00000 1.00000
O3 O 0.87973 0.45634 0.45633 1.00000
O4 O 0.12029 0.45636 0.99998 1.00000
O5 O 0.12028 1.00000 0.45636 1.00000
O6 O 0.12028 0.54367 0.54366 1.00000
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