KTc5S8
Alexandria ALEXAlex-ID: agm006115947 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_198_spg8
K2(TcS2)3 TcS2 Tc
2023-08-11 09:17:05.573294
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115947).
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 agm006115947
data_agm006115947
_cell_length_a 3.11169
_cell_length_b 8.95310
_cell_length_c 10.77549
_cell_angle_alpha 106.83453
_cell_angle_beta 98.30179
_cell_angle_gamma 90.00000
_cell_volume 284.04430
_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 0.47081 0.46573 0.94163 1.00000
Tc1 Tc 0.28656 0.62590 0.57313 1.00000
Tc2 Tc 0.72121 0.37345 0.44242 1.00000
Tc3 Tc 0.37476 0.92903 0.74952 1.00000
Tc4 Tc 0.62723 0.07933 0.25447 1.00000
Tc5 Tc 0.00285 0.00661 0.00570 1.00000
S1 S 0.21807 0.14940 0.43614 1.00000
S2 S 0.78474 0.84715 0.56947 1.00000
S3 S 0.17436 0.50205 0.34873 1.00000
S4 S 0.83397 0.49755 0.66794 1.00000
S5 S 0.08881 0.87513 0.17762 1.00000
S6 S 0.91230 0.13350 0.82459 1.00000
S7 S 0.45141 0.79990 0.90283 1.00000
S8 S 0.55291 0.21528 0.10582 1.00000
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