K5ThF9
Alexandria ALEXAlex-ID: agm005273554 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C9_32_spg36
K5Th2F13 KF
2023-05-14 02:10:48.078247
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273554).
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 agm005273554
data_agm005273554
_cell_length_a 7.59507
_cell_length_b 7.59507
_cell_length_c 10.91207
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 117.08404
_cell_volume 560.43610
_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 0.35277 0.14390 0.10217 1.00000
K2 K 0.64723 0.85610 0.60217 1.00000
K3 K 0.85610 0.64723 0.10217 1.00000
K4 K 0.14390 0.35277 0.60217 1.00000
K5 K 0.39497 0.12074 0.44566 1.00000
K6 K 0.60503 0.87926 0.94566 1.00000
K7 K 0.87926 0.60503 0.44566 1.00000
K8 K 0.12074 0.39497 0.94566 1.00000
K9 K 0.42177 0.57823 0.28523 1.00000
K10 K 0.57823 0.42177 0.78523 1.00000
Th1 Th 0.83847 0.16153 0.24964 1.00000
Th2 Th 0.16153 0.83847 0.74964 1.00000
F1 F 0.05222 0.49685 0.23321 1.00000
F2 F 0.94778 0.50315 0.73321 1.00000
F3 F 0.50315 0.94778 0.23321 1.00000
F4 F 0.49685 0.05222 0.73321 1.00000
F5 F 0.15292 0.21176 0.31494 1.00000
F6 F 0.84708 0.78824 0.81494 1.00000
F7 F 0.78824 0.84708 0.31494 1.00000
F8 F 0.21176 0.15292 0.81494 1.00000
F9 F 0.48101 0.51899 0.04075 1.00000
F10 F 0.51899 0.48101 0.54075 1.00000
F11 F 0.75358 0.24642 0.05238 1.00000
F12 F 0.24642 0.75358 0.55238 1.00000
F13 F 0.04238 0.95762 0.58971 1.00000
F14 F 0.95762 0.04238 0.08971 1.00000
F15 F 0.19661 0.80339 0.95849 1.00000
F16 F 0.80339 0.19661 0.45849 1.00000
F17 F 0.34873 0.65127 0.77736 1.00000
F18 F 0.65127 0.34873 0.27736 1.00000
