K2NbF7
Alexandria ALEXAlex-ID: agm078050641 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_84_spg62
K2NbF7
2025-01-12 21:56:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078050641).
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 agm078050641
data_agm078050641
_cell_length_a 5.90877
_cell_length_b 11.41401
_cell_length_c 10.24046
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 690.64476
_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 0.75000 0.55862 0.87966 1.00000
K2 K 0.25000 0.44138 0.12034 1.00000
K3 K 0.25000 0.05862 0.62034 1.00000
K4 K 0.75000 0.94138 0.37966 1.00000
K5 K 0.75000 0.17038 0.97826 1.00000
K6 K 0.25000 0.82962 0.02174 1.00000
K7 K 0.25000 0.67038 0.52174 1.00000
K8 K 0.75000 0.32962 0.47826 1.00000
Nb1 Nb 0.25000 0.11320 0.25331 1.00000
Nb2 Nb 0.75000 0.88680 0.74669 1.00000
Nb3 Nb 0.75000 0.61320 0.24669 1.00000
Nb4 Nb 0.25000 0.38680 0.75331 1.00000
F1 F 0.53049 0.65109 0.10442 1.00000
F2 F 0.46951 0.34891 0.89558 1.00000
F3 F 0.46951 0.15109 0.39558 1.00000
F4 F 0.53049 0.84891 0.60442 1.00000
F5 F 0.96951 0.84891 0.60442 1.00000
F6 F 0.03049 0.15109 0.39558 1.00000
F7 F 0.03049 0.34891 0.89558 1.00000
F8 F 0.96951 0.65109 0.10442 1.00000
F9 F 0.46923 0.01317 0.15558 1.00000
F10 F 0.53077 0.98683 0.84442 1.00000
F11 F 0.53077 0.51317 0.34442 1.00000
F12 F 0.46923 0.48683 0.65558 1.00000
F13 F 0.03077 0.48683 0.65558 1.00000
F14 F 0.96923 0.51317 0.34442 1.00000
F15 F 0.96923 0.98683 0.84442 1.00000
F16 F 0.03077 0.01317 0.15558 1.00000
F17 F 0.54590 0.72998 0.32855 1.00000
F18 F 0.45410 0.27002 0.67145 1.00000
F19 F 0.45410 0.22998 0.17145 1.00000
F20 F 0.54590 0.77002 0.82855 1.00000
F21 F 0.95410 0.77002 0.82855 1.00000
F22 F 0.04590 0.22998 0.17145 1.00000
F23 F 0.04590 0.27002 0.67145 1.00000
F24 F 0.95410 0.72998 0.32855 1.00000
F25 F 0.25000 0.96607 0.36250 1.00000
F26 F 0.75000 0.03393 0.63750 1.00000
F27 F 0.75000 0.46607 0.13750 1.00000
F28 F 0.25000 0.53393 0.86250 1.00000
