K3BF6
Alexandria ALEXAlex-ID: agm005999007 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_1095_spg36
KBF4 KF
2023-09-07 11:29:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999007).
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 agm005999007
data_agm005999007
_cell_length_a 6.51998
_cell_length_b 7.71320
_cell_length_c 7.71320
_cell_angle_alpha 92.94891
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 387.38246
_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 0.50144 0.90778 0.67360 1.00000
K2 K 0.00144 0.67360 0.90778 1.00000
K3 K 0.54600 0.42716 0.57284 1.00000
K4 K 0.04600 0.57284 0.42716 1.00000
K5 K 0.00144 0.09222 0.32640 1.00000
K6 K 0.50144 0.32640 0.09222 1.00000
B1 B 0.97685 0.15979 0.84021 1.00000
B2 B 0.47685 0.84021 0.15979 1.00000
F1 F 0.28043 0.64765 0.68839 1.00000
F2 F 0.78043 0.68839 0.64765 1.00000
F3 F 0.08177 0.30785 0.91043 1.00000
F4 F 0.58177 0.91043 0.30785 1.00000
F5 F 0.96268 0.03309 0.96691 1.00000
F6 F 0.77255 0.20834 0.79166 1.00000
F7 F 0.27255 0.79166 0.20834 1.00000
F8 F 0.46268 0.96691 0.03309 1.00000
F9 F 0.08177 0.08957 0.69215 1.00000
F10 F 0.58177 0.69215 0.08957 1.00000
F11 F 0.28043 0.31161 0.35235 1.00000
F12 F 0.78043 0.35235 0.31161 1.00000
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