K3NiF6
Alexandria ALEXAlex-ID: agm002269876 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_7_spg12
K3NiF6
2018-10-09 00:26:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002269876).
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 agm002269876
data_agm002269876
_cell_length_a 5.97449
_cell_length_b 5.97438
_cell_length_c 6.24218
_cell_angle_alpha 118.61256
_cell_angle_beta 118.66277
_cell_angle_gamma 89.99793
_cell_volume 163.82322
_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
Ni1 Ni 0.00001 1.00000 0.00000 1.00000
K1 K 0.50000 0.49999 0.00000 1.00000
K2 K 0.25095 0.74990 0.50000 1.00000
K3 K 0.74905 0.25008 0.50000 1.00000
F1 F 0.87049 0.72083 0.00044 1.00000
F2 F 0.27847 0.86933 0.99821 1.00000
F3 F 0.72153 0.13064 0.00179 1.00000
F4 F 0.12951 0.27914 0.99956 1.00000
F5 F 0.22432 0.22200 0.44446 1.00000
F6 F 0.77568 0.77797 0.55554 1.00000
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