KBa4F10
Alexandria ALEXAlex-ID: agm005996224 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C10_7_spg87
KF3 BaF2 KF
2023-08-08 03:55:56.650133
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996224).
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 agm005996224
data_agm005996224
_cell_length_a 6.27899
_cell_length_b 7.71001
_cell_length_c 7.71001
_cell_angle_alpha 80.45572
_cell_angle_beta 65.97110
_cell_angle_gamma 65.97110
_cell_volume 311.36099
_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 0.00000 1.00000
Ba1 Ba 0.39940 0.80124 0.39996 1.00000
Ba2 Ba 0.79936 0.60004 0.80124 1.00000
Ba3 Ba 0.20064 0.39996 0.19876 1.00000
Ba4 Ba 0.60060 0.19876 0.60004 1.00000
F1 F 0.25000 0.50000 0.50000 1.00000
F2 F 0.64069 0.30860 0.89579 1.00000
F3 F 0.05072 0.10421 0.30860 1.00000
F4 F 0.46352 0.89579 0.69140 1.00000
F5 F 0.84507 0.69140 0.10421 1.00000
F6 F 0.35931 0.69140 0.10421 1.00000
F7 F 0.75000 0.50000 0.50000 1.00000
F8 F 0.15493 0.30860 0.89579 1.00000
F9 F 0.53648 0.10421 0.30860 1.00000
F10 F 0.94928 0.89579 0.69140 1.00000
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