KNaB2F8
Alexandria ALEXAlex-ID: agm004875604 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_13_spg5
NaBF4 KBF4
2022-08-10 06:36:26.713628
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875604).
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 agm004875604
data_agm004875604
_cell_length_a 4.88117
_cell_length_b 4.88117
_cell_length_c 8.04188
_cell_angle_alpha 86.53168
_cell_angle_beta 86.53168
_cell_angle_gamma 67.47549
_cell_volume 176.51863
_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 0.00000 0.00000 0.50000 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
B1 B 0.61254 0.61254 0.22859 1.00000
B2 B 0.38746 0.38746 0.77141 1.00000
F1 F 0.70215 0.27270 0.77983 1.00000
F2 F 0.73071 0.73071 0.09155 1.00000
F3 F 0.68709 0.68709 0.38240 1.00000
F4 F 0.31291 0.31291 0.61760 1.00000
F5 F 0.26929 0.26929 0.90845 1.00000
F6 F 0.27270 0.70215 0.77983 1.00000
F7 F 0.72730 0.29785 0.22017 1.00000
F8 F 0.29785 0.72730 0.22017 1.00000
Get direct link