K2(ThS2)3
Alexandria ALEXAlex-ID: agm005603282 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_239_spg12
Th2S3 K2ThS3
2023-06-13 00:01:34.028736
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603282).
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 agm005603282
data_agm005603282
_cell_length_a 7.11995
_cell_length_b 7.10980
_cell_length_c 7.96710
_cell_angle_alpha 81.51615
_cell_angle_beta 72.86399
_cell_angle_gamma 59.95278
_cell_volume 333.60951
_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 0.16755 0.66491 0.50000 1.00000
K2 K 0.83245 0.33509 0.50000 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Th2 Th 0.33620 0.32760 0.00000 1.00000
Th3 Th 0.66380 0.67240 1.00000 1.00000
S1 S 0.40101 0.66306 0.79621 1.00000
S2 S 0.73966 0.00000 0.79072 1.00000
S3 S 0.06408 0.33694 0.79621 1.00000
S4 S 0.26034 1.00000 0.20928 1.00000
S5 S 0.59899 0.33694 0.20379 1.00000
S6 S 0.93592 0.66306 0.20379 1.00000
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