KThS2
Alexandria ALEXAlex-ID: agm005673540 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7774_spg15
K2ThS3 ThS
2023-07-13 14:49:04.778709
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673540).
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 agm005673540
data_agm005673540
_cell_length_a 7.17440
_cell_length_b 7.62499
_cell_length_c 9.24122
_cell_angle_alpha 106.69690
_cell_angle_beta 104.77736
_cell_angle_gamma 108.82328
_cell_volume 423.26701
_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 0.42754 0.67754 0.35507 1.00000
K2 K 0.19565 0.44565 0.89129 1.00000
K3 K 0.57246 0.32246 0.64493 1.00000
K4 K 0.80435 0.55435 0.10871 1.00000
Th1 Th 0.32278 0.07278 0.14557 1.00000
Th2 Th 0.67722 0.92722 0.85443 1.00000
Th3 Th 0.05493 0.80493 0.60985 1.00000
Th4 Th 0.94507 0.19507 0.39015 1.00000
S1 S 0.58336 0.85937 0.12150 1.00000
S2 S 0.03815 0.26214 0.12150 1.00000
S3 S 0.41664 0.14063 0.87850 1.00000
S4 S 0.96185 0.73786 0.87850 1.00000
S5 S 0.30250 0.57108 0.62383 1.00000
S6 S 0.17867 0.94724 0.37617 1.00000
S7 S 0.69750 0.42892 0.37617 1.00000
S8 S 0.82133 0.05276 0.62383 1.00000
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