CClF3
Alexandria ALEXAlex-ID: agm080665909 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_10765_spg1
CCl4 CF4
2025-02-26 19:21:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080665909).
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 agm080665909
data_agm080665909
_cell_length_a 7.18121
_cell_length_b 7.30089
_cell_length_c 7.36093
_cell_angle_alpha 90.19692
_cell_angle_beta 90.51191
_cell_angle_gamma 89.63260
_cell_volume 385.90260
_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 0.30296 0.28329 0.22219 1.00000
C2 C 0.78590 0.21319 0.85639 1.00000
C3 C 0.79852 0.72293 0.27156 1.00000
C4 C 0.29796 0.77989 0.65058 1.00000
Cl1 Cl 0.51191 0.70637 0.74093 1.00000
Cl2 Cl 0.29709 0.06639 0.11826 1.00000
Cl3 Cl 0.96980 0.31123 0.73728 1.00000
Cl4 Cl 0.82783 0.93621 0.37941 1.00000
F1 F 0.75645 0.30266 0.01505 1.00000
F2 F 0.44550 0.29351 0.34265 1.00000
F3 F 0.25211 0.68189 0.50054 1.00000
F4 F 0.92208 0.70300 0.13542 1.00000
F5 F 0.30470 0.95861 0.60409 1.00000
F6 F 0.14245 0.31597 0.31181 1.00000
F7 F 0.62490 0.70892 0.20076 1.00000
F8 F 0.82326 0.03559 0.89471 1.00000
F9 F 0.82475 0.58486 0.39068 1.00000
F10 F 0.32418 0.41592 0.09679 1.00000
F11 F 0.62665 0.22063 0.75702 1.00000
F12 F 0.16100 0.75894 0.77386 1.00000
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