K2ThCuS4
Alexandria ALEXAlex-ID: agm004869933 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_272_spg15
K2S3 K2ThS3 K(CuS)2 KThCuS3
2023-01-30 18:52:35.873953
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004869933).
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 agm004869933
data_agm004869933
_cell_length_a 7.95869
_cell_length_b 7.95869
_cell_length_c 8.47949
_cell_angle_alpha 113.55822
_cell_angle_beta 113.55832
_cell_angle_gamma 90.18274
_cell_volume 442.73219
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.50000 0.50000 1.00000 1.00000
Th1 Th 0.00000 0.50000 0.00001 1.00000
Th2 Th 1.00000 0.50000 0.49999 1.00000
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
Cu2 Cu 0.99999 0.00000 1.00000 1.00000
S1 S 0.16865 0.72970 0.90321 1.00000
S2 S 0.77030 0.33136 0.59679 1.00000
S3 S 0.22970 0.66863 0.40321 1.00000
S4 S 0.83137 0.27030 0.09679 1.00000
S5 S 0.83219 0.80714 0.05603 1.00000
S6 S 0.69286 0.66781 0.44397 1.00000
S7 S 0.30714 0.33220 0.55603 1.00000
S8 S 0.16781 0.19286 0.94398 1.00000
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