K2BaF9
Alexandria ALEXAlex-ID: agm101281144 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_8_spg191
BaF6 KF3 BaF2
2025-05-19 14:17:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101281144).
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
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# CIF generated by HEAS from Alexandria entry agm101281144
data_agm101281144
_cell_length_a 4.46004
_cell_length_b 7.40700
_cell_length_c 7.33200
_cell_angle_alpha 64.69537
_cell_angle_beta 92.00935
_cell_angle_gamma 89.38438
_cell_volume 218.75176
_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 0.07132 0.64773 0.70037 1.00000
K2 K 0.52361 0.35250 0.33608 1.00000
Ba1 Ba 0.91973 0.01918 0.98110 1.00000
F1 F 0.52180 0.78176 0.45234 1.00000
F2 F 0.83810 0.68369 0.33220 1.00000
F3 F 0.78167 0.36958 0.99551 1.00000
F4 F 0.44411 0.30179 0.84515 1.00000
F5 F 0.04222 0.28293 0.58444 1.00000
F6 F 0.41982 0.03497 0.21335 1.00000
F7 F 0.15382 0.64219 0.07115 1.00000
F8 F 0.86121 0.03348 0.60146 1.00000
F9 F 0.42259 0.85020 0.88686 1.00000
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