KBaTaTiO6
Alexandria ALEXAlex-ID: agm011546933 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_55_spg1
BaTi2O5 K2BaTa2O7
2024-04-23 12:47:04.121014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011546933).
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
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# CIF generated by HEAS from Alexandria entry agm011546933
data_agm011546933
_cell_length_a 5.72267
_cell_length_b 5.72267
_cell_length_c 5.78007
_cell_angle_alpha 59.62442
_cell_angle_beta 59.62442
_cell_angle_gamma 60.40496
_cell_volume 133.48209
_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 0.50066 0.50066 0.24196 1.00000
Ba1 Ba 0.00027 0.00027 0.74156 1.00000
Ta1 Ta 0.75123 0.75123 0.48248 1.00000
Ti1 Ti 0.25181 0.25181 0.97323 1.00000
O1 O 0.49835 0.49835 0.76003 1.00000
O2 O 0.00400 0.49429 0.76074 1.00000
O3 O 0.50372 0.99612 0.26014 1.00000
O4 O 0.49429 0.00400 0.76074 1.00000
O5 O 0.99612 0.50372 0.26014 1.00000
O6 O 0.99972 0.99972 0.25896 1.00000
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