K2ThF6
Alexandria ALEXAlex-ID: agm082024949 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6197_spg14
K2ThF6
2025-02-26 21:23:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm082024949).
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 agm082024949
data_agm082024949
_cell_length_a 7.33886
_cell_length_b 11.47164
_cell_length_c 8.31690
_cell_angle_alpha 90.00000
_cell_angle_beta 101.64355
_cell_angle_gamma 90.00000
_cell_volume 685.78092
_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 0.48814 0.15192 0.96530 1.00000
K2 K 0.07272 0.33722 0.46152 1.00000
K3 K 0.57272 0.16278 0.46152 1.00000
K4 K 0.98814 0.34808 0.96530 1.00000
K5 K 0.92728 0.66278 0.53848 1.00000
K6 K 0.51186 0.84808 0.03470 1.00000
K7 K 0.01186 0.65192 0.03470 1.00000
K8 K 0.42728 0.83722 0.53848 1.00000
Th1 Th 0.48526 0.49217 0.24707 1.00000
Th2 Th 0.98526 0.00783 0.24707 1.00000
Th3 Th 0.01474 0.99217 0.75293 1.00000
Th4 Th 0.51474 0.50783 0.75293 1.00000
F1 F 0.17303 0.47202 0.23045 1.00000
F2 F 0.28794 0.02677 0.37004 1.00000
F3 F 0.78794 0.47323 0.37004 1.00000
F4 F 0.67303 0.02798 0.23045 1.00000
F5 F 0.71206 0.97323 0.62996 1.00000
F6 F 0.82697 0.52798 0.76955 1.00000
F7 F 0.32697 0.97202 0.76955 1.00000
F8 F 0.21206 0.52677 0.62996 1.00000
F9 F 0.33085 0.46417 0.95458 1.00000
F10 F 0.04262 0.88828 0.49796 1.00000
F11 F 0.54262 0.61172 0.49796 1.00000
F12 F 0.83085 0.03583 0.95458 1.00000
F13 F 0.95738 0.11172 0.50204 1.00000
F14 F 0.66915 0.53583 0.04542 1.00000
F15 F 0.16915 0.96417 0.04542 1.00000
F16 F 0.45738 0.38828 0.50204 1.00000
F17 F 0.00435 0.19980 0.20044 1.00000
F18 F 0.50435 0.30020 0.20044 1.00000
F19 F 0.49565 0.69980 0.79956 1.00000
F20 F 0.99565 0.80020 0.79956 1.00000
F21 F 0.88315 0.82224 0.18223 1.00000
F22 F 0.38315 0.67776 0.18223 1.00000
F23 F 0.61685 0.32224 0.81777 1.00000
F24 F 0.11685 0.17776 0.81777 1.00000
