KTh3TiTe9
Alexandria ALEXAlex-ID: agm018367346 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D9_72_spg11
ThTe2 Ti3Te4 K(ThTe3)2 K2ThTe3
2024-09-14 00:48:28.357594
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018367346).
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 agm018367346
data_agm018367346
_cell_length_a 6.24238
_cell_length_b 8.56173
_cell_length_c 18.00562
_cell_angle_alpha 83.25247
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 955.65443
_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 0.46870 0.11839 1.00000
K2 K 0.25000 0.53130 0.88161 1.00000
Th1 Th 0.75000 0.04561 0.81552 1.00000
Th2 Th 0.25000 0.95439 0.18448 1.00000
Th3 Th 0.75000 0.10349 0.59128 1.00000
Th4 Th 0.25000 0.89651 0.40872 1.00000
Th5 Th 0.75000 0.59944 0.59982 1.00000
Th6 Th 0.25000 0.40056 0.40018 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.50000 0.00000 0.00000 1.00000
Te1 Te 0.99973 0.16732 0.30079 1.00000
Te2 Te 0.49973 0.83268 0.69921 1.00000
Te3 Te 0.00027 0.83268 0.69921 1.00000
Te4 Te 0.50027 0.16732 0.30079 1.00000
Te5 Te 0.99997 0.31856 0.70043 1.00000
Te6 Te 0.49997 0.68144 0.29957 1.00000
Te7 Te 0.00003 0.68144 0.29957 1.00000
Te8 Te 0.50003 0.31856 0.70043 1.00000
Te9 Te 0.75000 0.26409 0.94036 1.00000
Te10 Te 0.25000 0.73591 0.05964 1.00000
Te11 Te 0.75000 0.39103 0.46239 1.00000
Te12 Te 0.25000 0.60897 0.53761 1.00000
Te13 Te 0.75000 0.76521 0.94037 1.00000
Te14 Te 0.25000 0.23479 0.05963 1.00000
Te15 Te 0.75000 0.87626 0.46604 1.00000
Te16 Te 0.25000 0.12374 0.53396 1.00000
Te17 Te 0.75000 0.96729 0.13269 1.00000
Te18 Te 0.25000 0.03271 0.86731 1.00000
