Ba2TaCoO6
Alexandria ALEXAlex-ID: agm002298787 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
BaCoO3 Ba3Ta2CoO9
2018-10-15 15:01:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298787).
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 agm002298787
data_agm002298787
_cell_length_a 5.69240
_cell_length_b 5.69249
_cell_length_c 5.69248
_cell_angle_alpha 59.99718
_cell_angle_beta 59.99881
_cell_angle_gamma 59.99886
_cell_volume 130.42690
_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
Co1 Co 1.00000 0.00001 0.99999 1.00000
Ba1 Ba 0.25001 0.25002 0.25000 1.00000
Ba2 Ba 0.74999 0.75000 0.74998 1.00000
O1 O 0.24935 0.75049 0.75079 1.00000
O2 O 0.75047 0.75084 0.24930 1.00000
O3 O 0.75084 0.24937 0.75045 1.00000
O4 O 0.75065 0.24952 0.24919 1.00000
O5 O 0.24916 0.75064 0.24953 1.00000
O6 O 0.24953 0.24918 0.75069 1.00000
Ta1 Ta 0.50000 0.50001 0.49999 1.00000
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