K2ThSbS5
Alexandria ALEXAlex-ID: agm005159549 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_216_spg36
K2ThS3 ThS3 KSbS2
2023-01-19 13:53:24.671018
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159549).
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 agm005159549
data_agm005159549
_cell_length_a 4.34403
_cell_length_b 8.92927
_cell_length_c 14.06672
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.07824
_cell_volume 529.24594
_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 0.85324 0.70647 0.80508 1.00000
K2 K 0.10892 0.21784 0.69509 1.00000
K3 K 0.14676 0.29353 0.30508 1.00000
K4 K 0.89108 0.78216 0.19509 1.00000
Th1 Th 0.78529 0.57058 0.51801 1.00000
Th2 Th 0.21471 0.42942 0.01801 1.00000
Sb1 Sb 0.51403 0.02806 0.94928 1.00000
Sb2 Sb 0.48597 0.97194 0.44928 1.00000
S1 S 0.37097 0.74194 0.99907 1.00000
S2 S 0.68120 0.36240 0.89591 1.00000
S3 S 0.48931 0.97862 0.78487 1.00000
S4 S 0.28859 0.57719 0.64184 1.00000
S5 S 0.95457 0.90914 0.53481 1.00000
S6 S 0.62903 0.25806 0.49907 1.00000
S7 S 0.31880 0.63760 0.39591 1.00000
S8 S 0.51069 0.02138 0.28487 1.00000
S9 S 0.71141 0.42281 0.14184 1.00000
S10 S 0.04543 0.09086 0.03481 1.00000
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