CoBO3
Alexandria ALEXAlex-ID: agm005506369 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4774_spg2
CoB4O7 Co3O4 CoO8
2023-03-19 17:07:39.734254
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506369).
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 agm005506369
data_agm005506369
_cell_length_a 4.86315
_cell_length_b 5.35163
_cell_length_c 5.53652
_cell_angle_alpha 86.14483
_cell_angle_beta 107.11296
_cell_angle_gamma 115.85452
_cell_volume 123.61539
_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 0.93537 0.35402 0.74240 1.00000
Co2 Co 0.06463 0.64598 0.25760 1.00000
B1 B 0.61865 0.71130 0.74314 1.00000
B2 B 0.38135 0.28870 0.25686 1.00000
O1 O 0.29493 0.58446 0.61667 1.00000
O2 O 0.77046 0.55841 0.88512 1.00000
O3 O 0.79419 0.98856 0.72425 1.00000
O4 O 0.20581 0.01144 0.27575 1.00000
O5 O 0.22954 0.44159 0.11488 1.00000
O6 O 0.70507 0.41554 0.38333 1.00000
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