KBaAlF6
Alexandria ALEXAlex-ID: agm018944562 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_29_spg14
KBaAlF6
2024-12-31 04:04:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018944562).
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 agm018944562
data_agm018944562
_cell_length_a 5.61248
_cell_length_b 9.66091
_cell_length_c 10.35697
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 561.57266
_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 0.75000 0.12370 0.05805 1.00000
K2 K 0.75000 0.62370 0.44195 1.00000
K3 K 0.25000 0.87630 0.94195 1.00000
K4 K 0.25000 0.37630 0.55805 1.00000
Ba1 Ba 0.25000 0.01527 0.31995 1.00000
Ba2 Ba 0.75000 0.48473 0.81995 1.00000
Ba3 Ba 0.75000 0.98473 0.68005 1.00000
Ba4 Ba 0.25000 0.51527 0.18005 1.00000
Al1 Al 0.75000 0.25204 0.42305 1.00000
Al2 Al 0.25000 0.74796 0.57695 1.00000
Al3 Al 0.75000 0.75204 0.07695 1.00000
Al4 Al 0.25000 0.24796 0.92305 1.00000
F1 F 0.98035 0.65133 0.99040 1.00000
F2 F 0.01965 0.84867 0.49040 1.00000
F3 F 0.51965 0.65133 0.99040 1.00000
F4 F 0.48035 0.84867 0.49040 1.00000
F5 F 0.48295 0.65105 0.65945 1.00000
F6 F 0.51705 0.84895 0.15945 1.00000
F7 F 0.01705 0.65105 0.65945 1.00000
F8 F 0.98295 0.84895 0.15945 1.00000
F9 F 0.75000 0.61582 0.19903 1.00000
F10 F 0.25000 0.88418 0.69903 1.00000
F11 F 0.98035 0.15133 0.50960 1.00000
F12 F 0.25000 0.62418 0.43891 1.00000
F13 F 0.75000 0.87582 0.93891 1.00000
F14 F 0.25000 0.38418 0.80097 1.00000
F15 F 0.75000 0.11582 0.30097 1.00000
F16 F 0.01965 0.34867 0.00960 1.00000
F17 F 0.48035 0.34867 0.00960 1.00000
F18 F 0.51965 0.15133 0.50960 1.00000
F19 F 0.98295 0.34895 0.34055 1.00000
F20 F 0.01705 0.15105 0.84055 1.00000
F21 F 0.51705 0.34895 0.34055 1.00000
F22 F 0.48295 0.15105 0.84055 1.00000
F23 F 0.75000 0.37582 0.56109 1.00000
F24 F 0.25000 0.12418 0.06109 1.00000
