KBaFeO3
Alexandria ALEXAlex-ID: agm005254068 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_278_spg64
KBaFeO3
2022-12-12 22:44:41.543297
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254068).
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 agm005254068
data_agm005254068
_cell_length_a 6.57028
_cell_length_b 6.57028
_cell_length_c 12.97845
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 126.38808
_cell_volume 451.02022
_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 0.45393 0.54607 0.64046 1.00000
K2 K 0.54607 0.45393 0.35954 1.00000
K3 K 0.04607 0.95393 0.14046 1.00000
K4 K 0.95393 0.04607 0.85954 1.00000
Ba1 Ba 0.64345 0.35655 0.91856 1.00000
Ba2 Ba 0.85655 0.14345 0.41856 1.00000
Ba3 Ba 0.14345 0.85655 0.58144 1.00000
Ba4 Ba 0.35655 0.64345 0.08144 1.00000
Fe1 Fe 0.23021 0.76979 0.33644 1.00000
Fe2 Fe 0.73021 0.26979 0.16356 1.00000
Fe3 Fe 0.76979 0.23021 0.66356 1.00000
Fe4 Fe 0.26979 0.73021 0.83644 1.00000
O1 O 0.97771 0.52229 0.75000 1.00000
O2 O 0.52229 0.97771 0.25000 1.00000
O3 O 0.02229 0.47771 0.25000 1.00000
O4 O 0.47771 0.02229 0.75000 1.00000
O5 O 0.42387 0.57613 0.87661 1.00000
O6 O 0.57613 0.42387 0.12339 1.00000
O7 O 0.07613 0.92387 0.37661 1.00000
O8 O 0.67136 0.32864 0.54855 1.00000
O9 O 0.17136 0.82864 0.95145 1.00000
O10 O 0.82864 0.17136 0.04855 1.00000
O11 O 0.32864 0.67136 0.45145 1.00000
O12 O 0.92387 0.07613 0.62339 1.00000
