CaO2F3
Alexandria ALEXAlex-ID: agm005694942 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2391_spg15
O2F CaF2
2023-08-29 18:45:20.421123
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694942).
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 agm005694942
data_agm005694942
_cell_length_a 7.19068
_cell_length_b 3.67061
_cell_length_c 8.37170
_cell_angle_alpha 96.26664
_cell_angle_beta 115.43347
_cell_angle_gamma 90.00000
_cell_volume 198.08653
_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
Ca1 Ca 0.23910 0.25000 1.00000 1.00000
Ca2 Ca 0.76090 0.75000 0.00000 1.00000
O1 O 0.30925 0.64739 0.61636 1.00000
O2 O 0.30711 0.14739 0.61636 1.00000
O3 O 0.69289 0.85261 0.38364 1.00000
O4 O 0.69075 0.35261 0.38364 1.00000
F1 F 0.37965 0.75000 1.00000 1.00000
F2 F 0.62035 0.25000 0.00000 1.00000
F3 F 0.90617 0.95314 0.81224 1.00000
F4 F 0.09393 0.54686 0.18776 1.00000
F5 F 0.90607 0.45314 0.81224 1.00000
F6 F 0.09383 0.04686 0.18776 1.00000
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