KTc3(S2I)2
Alexandria ALEXAlex-ID: agm035969528 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4_17_spg14
KTc3(S2I)2
2024-09-22 05:03:23.670853
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035969528).
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 agm035969528
data_agm035969528
_cell_length_a 20.68424
_cell_length_b 6.42278
_cell_length_c 9.89581
_cell_angle_alpha 72.18221
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1251.60342
_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 0.83182 0.58249 0.49424 1.00000
K2 K 0.66818 0.58249 0.99424 1.00000
K3 K 0.16818 0.41751 0.50576 1.00000
K4 K 0.33182 0.41751 0.00576 1.00000
Tc1 Tc 0.57777 0.61273 0.41605 1.00000
Tc2 Tc 0.92223 0.61273 0.91605 1.00000
Tc3 Tc 0.42223 0.38727 0.58395 1.00000
Tc4 Tc 0.07777 0.38727 0.08395 1.00000
Tc5 Tc 0.54460 0.34925 0.66269 1.00000
Tc6 Tc 0.95540 0.34925 0.16269 1.00000
Tc7 Tc 0.45540 0.65075 0.33731 1.00000
Tc8 Tc 0.04460 0.65075 0.83731 1.00000
Tc9 Tc 0.50917 0.26536 0.43166 1.00000
Tc10 Tc 0.99083 0.26536 0.93166 1.00000
Tc11 Tc 0.49083 0.73464 0.56834 1.00000
Tc12 Tc 0.00917 0.73464 0.06834 1.00000
S1 S 0.61948 0.25079 0.50853 1.00000
S2 S 0.88052 0.25079 0.00853 1.00000
S3 S 0.38052 0.74921 0.49147 1.00000
S4 S 0.11948 0.74921 0.99147 1.00000
S5 S 0.60273 0.68136 0.63511 1.00000
S6 S 0.89727 0.68136 0.13511 1.00000
S7 S 0.39727 0.31864 0.36489 1.00000
S8 S 0.10273 0.31864 0.86489 1.00000
S9 S 0.52315 0.95929 0.32707 1.00000
S10 S 0.97685 0.95929 0.82707 1.00000
S11 S 0.47685 0.04071 0.67293 1.00000
S12 S 0.02315 0.04071 0.17293 1.00000
S13 S 0.53848 0.52640 0.21064 1.00000
S14 S 0.96152 0.52640 0.71064 1.00000
S15 S 0.46152 0.47360 0.78936 1.00000
S16 S 0.03848 0.47360 0.28936 1.00000
I1 I 0.69495 0.78064 0.28767 1.00000
I2 I 0.80505 0.78064 0.78767 1.00000
I3 I 0.30505 0.21936 0.71233 1.00000
I4 I 0.19495 0.21936 0.21233 1.00000
I5 I 0.61185 0.12986 0.90878 1.00000
I6 I 0.88815 0.12986 0.40878 1.00000
I7 I 0.38815 0.87014 0.09122 1.00000
I8 I 0.11185 0.87014 0.59122 1.00000
