K3RuF12
Alexandria ALEXAlex-ID: agm005238931 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_43_spg12
KF3 KRuF6
2023-05-07 03:38:36.716537
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238931).
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 agm005238931
data_agm005238931
_cell_length_a 8.01865
_cell_length_b 8.01865
_cell_length_c 6.80252
_cell_angle_alpha 88.88143
_cell_angle_beta 88.88143
_cell_angle_gamma 107.70378
_cell_volume 416.45124
_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 0.50000 1.00000
K2 K 0.50000 0.00000 0.00000 1.00000
K3 K 0.00000 0.50000 0.00000 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
F1 F 0.34759 0.65754 0.87856 1.00000
F2 F 0.65241 0.34246 0.12144 1.00000
F3 F 0.96877 0.79133 0.83163 1.00000
F4 F 0.34246 0.65241 0.12144 1.00000
F5 F 0.03123 0.20867 0.16837 1.00000
F6 F 0.65754 0.34759 0.87856 1.00000
F7 F 0.78785 0.96561 0.17385 1.00000
F8 F 0.20867 0.03123 0.16837 1.00000
F9 F 0.21215 0.03439 0.82615 1.00000
F10 F 0.79133 0.96877 0.83163 1.00000
F11 F 0.03439 0.21215 0.82615 1.00000
F12 F 0.96561 0.78785 0.17385 1.00000
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