KCaSbO3
Alexandria ALEXAlex-ID: agm005032017 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_716_spg11
KSbO2 CaO
2022-07-09 13:04:35.719188
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005032017).
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 agm005032017
data_agm005032017
_cell_length_a 3.52340
_cell_length_b 6.57414
_cell_length_c 9.85324
_cell_angle_alpha 96.79868
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 226.62926
_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 0.75000 0.95531 0.84869 1.00000
K2 K 0.25000 0.04469 0.15131 1.00000
Ca1 Ca 0.25000 0.54062 0.13623 1.00000
Ca2 Ca 0.75000 0.45938 0.86377 1.00000
Sb1 Sb 0.25000 0.27690 0.55326 1.00000
Sb2 Sb 0.75000 0.72310 0.44674 1.00000
O1 O 0.25000 0.54858 0.41056 1.00000
O2 O 0.75000 0.76944 0.25648 1.00000
O3 O 0.75000 0.32441 0.06749 1.00000
O4 O 0.75000 0.45142 0.58944 1.00000
O5 O 0.25000 0.67559 0.93251 1.00000
O6 O 0.25000 0.23056 0.74352 1.00000
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