KBF4
Alexandria ALEXAlex-ID: agm005753984 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2307_spg14
KBF4
2023-07-27 06:03:57.284092
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753984).
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 agm005753984
data_agm005753984
_cell_length_a 6.94324
_cell_length_b 7.16066
_cell_length_c 7.42843
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00001
_cell_angle_gamma 102.47115
_cell_volume 360.61345
_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 0.40604 0.22035 0.83758 1.00000
K2 K 0.09396 0.27965 0.33758 1.00000
K3 K 0.90604 0.72035 0.66242 1.00000
K4 K 0.59396 0.77965 0.16242 1.00000
B1 B 0.89886 0.19170 0.83099 1.00000
B2 B 0.60114 0.30830 0.33099 1.00000
B3 B 0.39886 0.69170 0.66901 1.00000
B4 B 0.10114 0.80830 0.16901 1.00000
F1 F 0.74353 0.03938 0.88604 1.00000
F2 F 0.99996 0.12910 0.68317 1.00000
F3 F 0.68352 0.15200 0.27873 1.00000
F4 F 0.46518 0.25142 0.47298 1.00000
F5 F 0.81648 0.34800 0.77873 1.00000
F6 F 0.03482 0.24858 0.97298 1.00000
F7 F 0.50004 0.37090 0.18317 1.00000
F8 F 0.75647 0.46062 0.38604 1.00000
F9 F 0.24353 0.53938 0.61396 1.00000
F10 F 0.49996 0.62910 0.81683 1.00000
F11 F 0.96518 0.75142 0.02702 1.00000
F12 F 0.18352 0.65200 0.22127 1.00000
F13 F 0.53482 0.74858 0.52702 1.00000
F14 F 0.31648 0.84800 0.72127 1.00000
F15 F 0.00004 0.87090 0.31683 1.00000
F16 F 0.25647 0.96062 0.11396 1.00000
