C3OF2
Alexandria ALEXAlex-ID: agm005235554 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_782_spg14
CO2 C CF4
2023-05-09 12:04:09.305321
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235554).
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 agm005235554
data_agm005235554
_cell_length_a 5.56677
_cell_length_b 6.86557
_cell_length_c 9.16318
_cell_angle_alpha 72.46199
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 333.92925
_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
C1 C 0.54179 0.20697 0.40923 1.00000
C2 C 0.45821 0.79303 0.59077 1.00000
C3 C 0.04179 0.79303 0.09077 1.00000
C4 C 0.95821 0.20697 0.90923 1.00000
C5 C 0.70954 0.04286 0.40078 1.00000
C6 C 0.29046 0.95714 0.59922 1.00000
C7 C 0.20954 0.95714 0.09922 1.00000
C8 C 0.79046 0.04286 0.90078 1.00000
C9 C 0.15144 0.16725 0.00251 1.00000
C10 C 0.84856 0.83275 0.99749 1.00000
C11 C 0.65144 0.83275 0.49749 1.00000
C12 C 0.34856 0.16725 0.50251 1.00000
O1 O 0.88954 0.07948 0.31920 1.00000
O2 O 0.11046 0.92052 0.68080 1.00000
O3 O 0.38954 0.92052 0.18080 1.00000
O4 O 0.61046 0.07948 0.81920 1.00000
F1 F 0.80192 0.68611 0.48667 1.00000
F2 F 0.19808 0.31389 0.51333 1.00000
F3 F 0.30192 0.31389 0.01333 1.00000
F4 F 0.69808 0.68611 0.98667 1.00000
F5 F 0.59494 0.39519 0.32109 1.00000
F6 F 0.40506 0.60481 0.67891 1.00000
F7 F 0.09494 0.60481 0.17891 1.00000
F8 F 0.90506 0.39519 0.82109 1.00000
