LiCo3OF5
Alexandria ALEXAlex-ID: agm005507983 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D5_70_spg8
CoO CoF2 LiF
2023-03-20 09:02:37.925704
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507983).
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 agm005507983
data_agm005507983
_cell_length_a 5.14803
_cell_length_b 5.49598
_cell_length_c 6.28954
_cell_angle_alpha 128.74194
_cell_angle_beta 84.59991
_cell_angle_gamma 108.67838
_cell_volume 130.11995
_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
Li1 Li 0.23015 0.90969 0.56569 1.00000
Co1 Co 0.71274 0.38970 0.08173 1.00000
Co2 Co 0.33920 0.69234 0.97363 1.00000
Co3 Co 0.82911 0.18235 0.46230 1.00000
O1 O 0.65018 0.09972 0.15707 1.00000
F1 F 0.54773 0.33112 0.75553 1.00000
F2 F 0.04405 0.82861 0.25321 1.00000
F3 F 0.00673 0.23083 0.78892 1.00000
F4 F 0.14582 0.63259 0.66292 1.00000
F5 F 0.49431 0.70305 0.29900 1.00000
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