KNb(OF)2
Alexandria ALEXAlex-ID: agm073136502 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_1026_spg6
K2Nb2(OF2)3 K4Nb6O17 K3NbOF6
2025-01-26 16:14:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073136502).
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 agm073136502
data_agm073136502
_cell_length_a 3.71973
_cell_length_b 6.32469
_cell_length_c 17.74791
_cell_angle_alpha 90.42291
_cell_angle_beta 90.00092
_cell_angle_gamma 90.00398
_cell_volume 417.52789
_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 0.11104 0.52452 0.60236 1.00000
K2 K 0.11110 0.18273 0.26809 1.00000
K3 K 0.11109 0.83583 0.93405 1.00000
Nb1 Nb 0.61106 0.02912 0.47827 1.00000
Nb2 Nb 0.61111 0.68797 0.14379 1.00000
Nb3 Nb 0.61103 0.34403 0.80907 1.00000
O1 O 0.11110 0.94838 0.45703 1.00000
O2 O 0.61109 0.91302 0.20392 1.00000
O3 O 0.61102 0.56168 0.87258 1.00000
O4 O 0.61103 0.25626 0.53739 1.00000
O5 O 0.11116 0.60809 0.12213 1.00000
O6 O 0.11107 0.26721 0.78610 1.00000
F1 F 0.61112 0.79801 0.55532 1.00000
F2 F 0.61125 0.45426 0.21979 1.00000
F3 F 0.61115 0.10176 0.88160 1.00000
F4 F 0.61124 0.82654 0.04227 1.00000
F5 F 0.61121 0.16434 0.37619 1.00000
F6 F 0.61114 0.49625 0.71006 1.00000
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