Ba2Co(CuO3)2
Alexandria ALEXAlex-ID: agm004570838 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_26_spg166
Ba2CoO4 Ba2(CuO2)3 CoCuO2
2022-06-24 11:25:15.840009
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004570838).
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 agm004570838
data_agm004570838
_cell_length_a 5.76751
_cell_length_b 5.76751
_cell_length_c 6.31743
_cell_angle_alpha 62.84006
_cell_angle_beta 62.84006
_cell_angle_gamma 60.00000
_cell_volume 154.65684
_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
Ba1 Ba 0.77866 0.77866 0.66402 1.00000
Ba2 Ba 0.22134 0.22134 0.33598 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.40912 0.40912 0.77264 1.00000
Cu2 Cu 0.59088 0.59088 0.22736 1.00000
O1 O 0.77340 0.77340 0.23035 1.00000
O2 O 0.22285 0.77340 0.23035 1.00000
O3 O 0.77340 0.22285 0.23035 1.00000
O4 O 0.22660 0.77715 0.76965 1.00000
O5 O 0.77715 0.22660 0.76965 1.00000
O6 O 0.22660 0.22660 0.76965 1.00000
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