KTa5S8
Alexandria ALEXAlex-ID: agm006115850 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_3_spg8
Ta5S8 Ta3S2 K2(TaS2)3
2023-08-11 08:49:25.931585
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115850).
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 agm006115850
data_agm006115850
_cell_length_a 3.34793
_cell_length_b 9.45509
_cell_length_c 8.96021
_cell_angle_alpha 106.40232
_cell_angle_beta 100.76739
_cell_angle_gamma 90.00000
_cell_volume 266.88255
_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 0.49317 0.46431 0.98633 1.00000
Ta1 Ta 0.28957 0.63381 0.57915 1.00000
Ta2 Ta 0.71269 0.37916 0.42539 1.00000
Ta3 Ta 0.31685 0.00385 0.63370 1.00000
Ta4 Ta 0.66971 0.99952 0.33942 1.00000
Ta5 Ta 0.01532 0.99792 0.03064 1.00000
S1 S 0.24865 0.19417 0.49729 1.00000
S2 S 0.74850 0.81225 0.49700 1.00000
S3 S 0.14850 0.49882 0.29700 1.00000
S4 S 0.85516 0.51700 0.71033 1.00000
S5 S 0.08723 0.81775 0.17446 1.00000
S6 S 0.91240 0.15390 0.82479 1.00000
S7 S 0.41851 0.85109 0.83702 1.00000
S8 S 0.58374 0.17646 0.16749 1.00000
Get direct link