KH8WN2(OF)3
Alexandria ALEXAlex-ID: agm005239036 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E3F8_2_spg42
K2WF6 K(WO3)6 KNF H4NF H2O K3W(OF)3
2023-05-07 14:12:29.706647
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239036).
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 agm005239036
data_agm005239036
_cell_length_a 6.53776
_cell_length_b 6.45072
_cell_length_c 6.46610
_cell_angle_alpha 60.81442
_cell_angle_beta 59.47654
_cell_angle_gamma 59.70904
_cell_volume 192.76531
_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 0.51876 0.51876 0.48124 1.00000
H1 H 0.18066 0.40185 0.14518 1.00000
H2 H 0.08917 0.23495 0.45554 1.00000
H3 H 0.40185 0.18066 0.27231 1.00000
H4 H 0.23495 0.08917 0.22034 1.00000
H5 H 0.77966 0.54446 0.76505 1.00000
H6 H 0.72769 0.85482 0.59815 1.00000
H7 H 0.54446 0.77966 0.91083 1.00000
H8 H 0.85482 0.72769 0.81934 1.00000
W1 W 0.01137 0.01137 0.98863 1.00000
N1 N 0.22654 0.22654 0.27346 1.00000
N2 N 0.72654 0.72654 0.77346 1.00000
O1 O 0.25144 0.85371 0.14629 1.00000
O2 O 0.81593 0.81593 0.18407 1.00000
O3 O 0.85371 0.25144 0.74856 1.00000
F1 F 0.24006 0.79924 0.75994 1.00000
F2 F 0.24314 0.24314 0.75686 1.00000
F3 F 0.79924 0.24006 0.20076 1.00000
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