CdH6F12
Alexandria ALEXAlex-ID: agm006116594 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_136_spg148
CdH2F6 HF8 HF
2023-07-13 10:22:42.528924
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116594).
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 agm006116594
data_agm006116594
_cell_length_a 6.66537
_cell_length_b 6.66537
_cell_length_c 6.66537
_cell_angle_alpha 108.90738
_cell_angle_beta 108.90738
_cell_angle_gamma 108.90738
_cell_volume 232.59274
_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
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
H1 H 0.25282 0.09550 0.48919 1.00000
H2 H 0.51081 0.74718 0.90450 1.00000
H3 H 0.90450 0.51081 0.74718 1.00000
H4 H 0.74718 0.90450 0.51081 1.00000
H5 H 0.48919 0.25282 0.09550 1.00000
H6 H 0.09550 0.48919 0.25282 1.00000
F1 F 0.08353 0.36430 0.30738 1.00000
F2 F 0.30738 0.08353 0.36430 1.00000
F3 F 0.36430 0.30738 0.08353 1.00000
F4 F 0.91647 0.63570 0.69262 1.00000
F5 F 0.69262 0.91647 0.63570 1.00000
F6 F 0.63570 0.69262 0.91647 1.00000
F7 F 0.14140 0.09516 0.63873 1.00000
F8 F 0.90484 0.36127 0.85860 1.00000
F9 F 0.36127 0.85860 0.90484 1.00000
F10 F 0.85860 0.90484 0.36127 1.00000
F11 F 0.09516 0.63873 0.14140 1.00000
F12 F 0.63873 0.14140 0.09516 1.00000
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