CIClF4
Alexandria ALEXAlex-ID: agm005273343 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_442_spg64
ICl CF4
2023-05-11 04:51:45.159176
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273343).
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 agm005273343
data_agm005273343
_cell_length_a 5.24850
_cell_length_b 5.24850
_cell_length_c 20.75611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.64232
_cell_volume 571.75193
_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 0.27754 0.72246 0.41920 1.00000
C2 C 0.77754 0.22246 0.08080 1.00000
C3 C 0.72246 0.27754 0.58080 1.00000
C4 C 0.22246 0.77754 0.91920 1.00000
I1 I 0.65260 0.34740 0.68631 1.00000
I2 I 0.84740 0.15260 0.18631 1.00000
I3 I 0.34740 0.65260 0.31369 1.00000
I4 I 0.15260 0.84740 0.81369 1.00000
Cl1 Cl 0.16037 0.83963 0.14796 1.00000
Cl2 Cl 0.66037 0.33963 0.35204 1.00000
Cl3 Cl 0.33963 0.66037 0.64796 1.00000
Cl4 Cl 0.83963 0.16037 0.85204 1.00000
F1 F 0.40165 0.59835 0.92638 1.00000
F2 F 0.90165 0.09835 0.57362 1.00000
F3 F 0.59835 0.40165 0.07362 1.00000
F4 F 0.09835 0.90165 0.42638 1.00000
F5 F 0.20142 0.50443 0.44667 1.00000
F6 F 0.29858 0.99557 0.94667 1.00000
F7 F 0.99557 0.29858 0.05333 1.00000
F8 F 0.50443 0.20142 0.55333 1.00000
F9 F 0.00443 0.70142 0.94667 1.00000
F10 F 0.92881 0.07119 0.70012 1.00000
F11 F 0.49557 0.79858 0.44667 1.00000
F12 F 0.57119 0.42881 0.20012 1.00000
F13 F 0.07119 0.92881 0.29988 1.00000
F14 F 0.79858 0.49557 0.55333 1.00000
F15 F 0.42881 0.57119 0.79988 1.00000
F16 F 0.70142 0.00443 0.05333 1.00000
