BaCoF4
Alexandria ALEXAlex-ID: agm005229998 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_9_spg63
BaCo2F6 BaF2
2023-04-21 14:07:03.660344
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229998).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005229998
data_agm005229998
_cell_length_a 7.72548
_cell_length_b 7.72548
_cell_length_c 6.00049
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 148.26350
_cell_volume 188.37957
_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 0.14775 0.85225 0.04447 1.00000
Ba2 Ba 0.85225 0.14775 0.54447 1.00000
Co1 Co 0.58611 0.41389 0.49764 1.00000
Co2 Co 0.41389 0.58611 0.99764 1.00000
F1 F 0.07675 0.92325 0.48232 1.00000
F2 F 0.92325 0.07675 0.98232 1.00000
F3 F 0.53040 0.46960 0.17542 1.00000
F4 F 0.46960 0.53040 0.67542 1.00000
F5 F 0.30044 0.69956 0.80695 1.00000
F6 F 0.69956 0.30044 0.30695 1.00000
F7 F 0.33817 0.66183 0.27559 1.00000
F8 F 0.66183 0.33817 0.77559 1.00000
Get direct link