K4ThO3F
Alexandria ALEXAlex-ID: agm085774090 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_315_spg8
K2ThO3 KF K
2025-02-23 09:32:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085774090).
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
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# CIF generated by HEAS from Alexandria entry agm085774090
data_agm085774090
_cell_length_a 6.72073
_cell_length_b 6.72073
_cell_length_c 7.24740
_cell_angle_alpha 104.11526
_cell_angle_beta 75.88474
_cell_angle_gamma 65.14719
_cell_volume 264.81450
_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 0.07729 0.62452 0.56376 1.00000
K2 K 0.90081 0.44297 0.14326 1.00000
K3 K 0.37548 0.92271 0.56376 1.00000
K4 K 0.55703 0.09919 0.14326 1.00000
Th1 Th 0.76915 0.23085 0.55018 1.00000
O1 O 0.09010 0.22080 0.40028 1.00000
O2 O 0.77920 0.90990 0.40028 1.00000
O3 O 0.54923 0.45077 0.42668 1.00000
F1 F 0.90414 0.09586 0.81130 1.00000
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