K2CaO3
Alexandria ALEXAlex-ID: agm002228541 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
K5O6 K2O CaO
2018-07-20 18:51:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002228541).
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 agm002228541
data_agm002228541
_cell_length_a 6.62917
_cell_length_b 6.62918
_cell_length_c 6.28670
_cell_angle_alpha 100.86138
_cell_angle_beta 100.86143
_cell_angle_gamma 119.23927
_cell_volume 223.71561
_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
Ca1 Ca 0.16603 0.83439 0.49960 1.00000
Ca2 Ca 0.83445 0.16595 0.49960 1.00000
K1 K 0.00022 0.00016 0.99958 1.00000
K2 K 0.50023 0.50016 0.49958 1.00000
K3 K 0.65950 0.34090 0.99960 1.00000
K4 K 0.34097 0.65944 0.99959 1.00000
O1 O 0.81023 0.81017 0.29500 1.00000
O2 O 0.43211 0.04832 0.30769 1.00000
O3 O 0.04839 0.43205 0.30770 1.00000
O4 O 0.95208 0.56830 0.69149 1.00000
O5 O 0.56837 0.95201 0.69150 1.00000
O6 O 0.19024 0.19018 0.70420 1.00000
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