K2ThI6
Alexandria ALEXAlex-ID: agm005584489 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_807_spg14
K2ThI6
2023-07-08 07:50:38.918234
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005584489).
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 agm005584489
data_agm005584489
_cell_length_a 8.32824
_cell_length_b 9.04489
_cell_length_c 11.79573
_cell_angle_alpha 90.00000
_cell_angle_beta 93.31604
_cell_angle_gamma 90.00000
_cell_volume 887.06161
_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 0.96167 0.40128 0.76176 1.00000
K2 K 0.53833 0.90128 0.73824 1.00000
K3 K 0.46167 0.09872 0.26176 1.00000
K4 K 0.03833 0.59872 0.23824 1.00000
Th1 Th 0.50000 0.50000 0.00000 1.00000
Th2 Th 0.00000 0.00000 0.50000 1.00000
I1 I 0.87214 0.96751 0.25128 1.00000
I2 I 0.83180 0.70858 0.55940 1.00000
I3 I 0.80194 0.67893 0.94377 1.00000
I4 I 0.69806 0.17893 0.55623 1.00000
I5 I 0.66820 0.20858 0.94060 1.00000
I6 I 0.62786 0.46751 0.24872 1.00000
I7 I 0.12786 0.03249 0.74872 1.00000
I8 I 0.16820 0.29142 0.44060 1.00000
I9 I 0.19806 0.32107 0.05623 1.00000
I10 I 0.30194 0.82107 0.44377 1.00000
I11 I 0.33180 0.79142 0.05940 1.00000
I12 I 0.37214 0.53249 0.75128 1.00000
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