K2IrF6
Alexandria ALEXAlex-ID: agm017458332 · Space group: Pnnm (#58)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_758_spg58
K2IrF6
2025-01-22 12:05:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017458332).
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 agm017458332
data_agm017458332
_cell_length_a 6.27523
_cell_length_b 6.57602
_cell_length_c 9.55926
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 394.47295
_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 0.50000 0.00000 0.77909 1.00000
K2 K 0.00000 0.50000 0.72091 1.00000
K3 K 0.00000 0.50000 0.27909 1.00000
K4 K 0.50000 0.00000 0.22091 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
F1 F 0.37275 0.32627 0.35416 1.00000
F2 F 0.37275 0.32627 0.64584 1.00000
F3 F 0.26525 0.16233 0.00000 1.00000
F4 F 0.23475 0.66233 0.50000 1.00000
F5 F 0.12725 0.82627 0.85416 1.00000
F6 F 0.12725 0.82627 0.14584 1.00000
F7 F 0.62725 0.67373 0.64584 1.00000
F8 F 0.62725 0.67373 0.35416 1.00000
F9 F 0.73475 0.83767 0.00000 1.00000
F10 F 0.76525 0.33767 0.50000 1.00000
F11 F 0.87275 0.17373 0.14584 1.00000
F12 F 0.87275 0.17373 0.85416 1.00000
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