K2TiWS6
Alexandria ALEXAlex-ID: agm004965622 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_394_spg166
K4Ti3S14 K2WS4 K(TiS2)4 WS2
2022-08-02 23:33:19.369472
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004965622).
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 agm004965622
data_agm004965622
_cell_length_a 6.88654
_cell_length_b 6.88654
_cell_length_c 11.94353
_cell_angle_alpha 73.24405
_cell_angle_beta 73.24405
_cell_angle_gamma 60.00000
_cell_volume 462.55190
_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 0.87345 0.87345 0.37964 1.00000
K2 K 0.12655 0.12655 0.62036 1.00000
K3 K 0.71012 0.71012 0.86963 1.00000
K4 K 0.28988 0.28988 0.13037 1.00000
Ti1 Ti 0.58882 0.58882 0.23355 1.00000
Ti2 Ti 0.41118 0.41118 0.76645 1.00000
W1 W 0.00000 0.00000 0.00000 1.00000
W2 W 0.50000 0.50000 0.50000 1.00000
S1 S 0.86249 0.38301 0.37150 1.00000
S2 S 0.38301 0.86249 0.37150 1.00000
S3 S 0.38301 0.38301 0.37150 1.00000
S4 S 0.13751 0.61699 0.62850 1.00000
S5 S 0.61699 0.13751 0.62850 1.00000
S6 S 0.61699 0.61699 0.62850 1.00000
S7 S 0.71263 0.20433 0.87871 1.00000
S8 S 0.20433 0.71263 0.87871 1.00000
S9 S 0.20433 0.20433 0.87871 1.00000
S10 S 0.28737 0.79567 0.12129 1.00000
S11 S 0.79567 0.28737 0.12129 1.00000
S12 S 0.79567 0.79567 0.12129 1.00000
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