KHRuF6
Alexandria ALEXAlex-ID: agm007668944 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_125_spg5
KH4F5 KRuF6 HF Ru
2024-03-06 01:43:26.965303
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007668944).
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
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# CIF generated by HEAS from Alexandria entry agm007668944
data_agm007668944
_cell_length_a 5.27244
_cell_length_b 5.60000
_cell_length_c 5.51729
_cell_angle_alpha 90.96226
_cell_angle_beta 119.15463
_cell_angle_gamma 96.71134
_cell_volume 140.77718
_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 0.09528 0.03039 0.06150 1.00000
H1 H 0.79677 0.49759 0.18402 1.00000
Ru1 Ru 0.30280 0.49762 0.67873 1.00000
F1 F 0.98118 0.63539 0.35165 1.00000
F2 F 0.46190 0.40629 0.45370 1.00000
F3 F 0.62015 0.35857 0.00905 1.00000
F4 F 0.05810 0.18210 0.57039 1.00000
F5 F 0.13872 0.57947 0.90506 1.00000
F6 F 0.54485 0.81267 0.78572 1.00000
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