KH6F12
Alexandria ALEXAlex-ID: agm007348113 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_23_spg166
KF8 KH4F5 HF
2024-03-16 01:40:06.087725
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007348113).
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 agm007348113
data_agm007348113
_cell_length_a 7.17385
_cell_length_b 7.17385
_cell_length_c 7.17385
_cell_angle_alpha 112.60133
_cell_angle_beta 112.60133
_cell_angle_gamma 112.60133
_cell_volume 245.83397
_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
K1 K 0.00000 0.00000 0.00000 1.00000
H1 H 0.69340 0.44530 0.86251 1.00000
H2 H 0.55470 0.13749 0.30660 1.00000
H3 H 0.13749 0.30660 0.55470 1.00000
H4 H 0.30660 0.55470 0.13749 1.00000
H5 H 0.44530 0.86251 0.69340 1.00000
H6 H 0.86251 0.69340 0.44530 1.00000
F1 F 0.87989 0.63560 0.54770 1.00000
F2 F 0.63560 0.54770 0.87989 1.00000
F3 F 0.54770 0.87989 0.63560 1.00000
F4 F 0.12011 0.36440 0.45230 1.00000
F5 F 0.36440 0.45230 0.12011 1.00000
F6 F 0.45230 0.12011 0.36440 1.00000
F7 F 0.86824 0.34858 0.90167 1.00000
F8 F 0.09833 0.13176 0.65142 1.00000
F9 F 0.65142 0.09833 0.13176 1.00000
F10 F 0.13176 0.65142 0.09833 1.00000
F11 F 0.90167 0.86824 0.34858 1.00000
F12 F 0.34858 0.90167 0.86824 1.00000
Get direct link