CF
Alexandria ALEXAlex-ID: agm004449348 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2560_spg62
CF4 C
2022-05-29 16:15:43.215802
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004449348).
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 agm004449348
data_agm004449348
_cell_length_a 6.60786
_cell_length_b 3.36785
_cell_length_c 9.43802
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 210.03664
_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 0.67412 0.25000 0.52113 1.00000
C2 C 0.17412 0.25000 0.97887 1.00000
C3 C 0.32588 0.75000 0.47887 1.00000
C4 C 0.82588 0.75000 0.02113 1.00000
C5 C 0.00000 0.00000 0.00000 1.00000
C6 C 0.50000 0.50000 0.50000 1.00000
C7 C 0.00000 0.50000 0.00000 1.00000
C8 C 0.50000 0.00000 0.50000 1.00000
F1 F 0.82601 0.25000 0.42209 1.00000
F2 F 0.32601 0.25000 0.07791 1.00000
F3 F 0.17399 0.75000 0.57791 1.00000
F4 F 0.67399 0.75000 0.92209 1.00000
F5 F 0.26915 0.25000 0.84941 1.00000
F6 F 0.76915 0.25000 0.65059 1.00000
F7 F 0.73085 0.75000 0.15059 1.00000
F8 F 0.23085 0.75000 0.34941 1.00000
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