K3IrF6
Alexandria ALEXAlex-ID: agm005236998 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_3_spg2
K2IrF6 Ir KF
2023-04-21 05:49:50.743560
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236998).
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 agm005236998
data_agm005236998
_cell_length_a 6.69358
_cell_length_b 6.69001
_cell_length_c 6.69595
_cell_angle_alpha 102.96089
_cell_angle_beta 102.94791
_cell_angle_gamma 103.17884
_cell_volume 272.28150
_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
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
F1 F 0.93149 0.22038 0.22064 1.00000
F2 F 0.06851 0.77962 0.77936 1.00000
F3 F 0.22030 0.93154 0.22060 1.00000
F4 F 0.77970 0.06846 0.77940 1.00000
F5 F 0.22101 0.22096 0.93116 1.00000
F6 F 0.77899 0.77904 0.06884 1.00000
Get direct link