K3NdF6
Alexandria ALEXAlex-ID: agm005993237 · Space group: Pnnm (#58)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_295_spg58
K2NdF5 KF
2023-09-15 04:56:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993237).
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 agm005993237
data_agm005993237
_cell_length_a 4.06105
_cell_length_b 8.38910
_cell_length_c 10.33321
_cell_angle_alpha 90.00251
_cell_angle_beta 90.00096
_cell_angle_gamma 89.99992
_cell_volume 352.03697
_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 0.49999 0.77969 0.75182 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
K3 K 0.50001 0.22031 0.24818 1.00000
K4 K 0.99999 0.72037 0.25193 1.00000
K5 K 0.00000 0.00000 0.50000 1.00000
K6 K 0.00001 0.27963 0.74807 1.00000
Nd1 Nd 0.50000 0.50000 0.50000 1.00000
Nd2 Nd 0.00000 0.00000 0.00000 1.00000
F1 F 0.50000 0.11332 0.91313 1.00000
F2 F 0.50000 0.21909 0.53909 1.00000
F3 F 0.49999 0.52894 0.26844 1.00000
F4 F 0.50001 0.47106 0.73156 1.00000
F5 F 0.50000 0.78091 0.46091 1.00000
F6 F 0.50000 0.88668 0.08687 1.00000
F7 F 1.00000 0.38667 0.41314 1.00000
F8 F 0.00000 0.28084 0.03910 1.00000
F9 F 0.99999 0.97112 0.76843 1.00000
F10 F 0.00001 0.02888 0.23157 1.00000
F11 F 1.00000 0.71916 0.96090 1.00000
F12 F 0.00000 0.61333 0.58686 1.00000
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