Ba2CoOF5
Alexandria ALEXAlex-ID: agm005167585 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_207_spg107
BaCo2F6 Co3O4 Co(OF)2 BaF2
2023-01-17 17:19:49.751435
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167585).
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 agm005167585
data_agm005167585
_cell_length_a 5.86673
_cell_length_b 5.86673
_cell_length_c 5.86673
_cell_angle_alpha 86.10649
_cell_angle_beta 122.27281
_cell_angle_gamma 122.27281
_cell_volume 137.53106
_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 0.50000 0.25003 0.75003 1.00000
Ba2 Ba 0.50000 0.75003 0.25003 1.00000
Co1 Co 0.00000 0.99218 0.99218 1.00000
O1 O 1.00000 0.78016 0.78016 1.00000
F1 F 0.46993 0.23492 0.23492 1.00000
F2 F 0.53007 0.76499 0.76499 1.00000
F3 F 0.00000 0.76499 0.23492 1.00000
F4 F 0.00000 0.23492 0.76499 1.00000
F5 F 1.00000 0.22783 0.22783 1.00000
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