C3IF2
Alexandria ALEXAlex-ID: agm005226031 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_733_spg14
C I CF4
2023-05-09 12:32:57.328339
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226031).
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 agm005226031
data_agm005226031
_cell_length_a 6.25809
_cell_length_b 8.44543
_cell_length_c 9.65974
_cell_angle_alpha 76.17359
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 495.74531
_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 0.81188 0.01881 0.06966 1.00000
C2 C 0.18812 0.98119 0.93034 1.00000
C3 C 0.31188 0.98119 0.43034 1.00000
C4 C 0.68812 0.01881 0.56966 1.00000
C5 C 0.57690 0.15526 0.49402 1.00000
C6 C 0.42310 0.84474 0.50598 1.00000
C7 C 0.07690 0.84474 0.00598 1.00000
C8 C 0.92310 0.15526 0.99402 1.00000
C9 C 0.11303 0.13864 0.92307 1.00000
C10 C 0.88697 0.86136 0.07693 1.00000
C11 C 0.61303 0.86136 0.57693 1.00000
C12 C 0.38697 0.13864 0.42307 1.00000
I1 I 0.72018 0.65775 0.18981 1.00000
I2 I 0.27982 0.34225 0.81019 1.00000
I3 I 0.22018 0.34225 0.31019 1.00000
I4 I 0.77982 0.65775 0.68981 1.00000
F1 F 0.65699 0.30493 0.49066 1.00000
F2 F 0.34301 0.69507 0.50934 1.00000
F3 F 0.15699 0.69507 0.00934 1.00000
F4 F 0.84301 0.30493 0.99066 1.00000
F5 F 0.62895 0.04207 0.13691 1.00000
F6 F 0.37105 0.95793 0.86309 1.00000
F7 F 0.12895 0.95793 0.36309 1.00000
F8 F 0.87105 0.04207 0.63691 1.00000
