K4Ta3S14
Alexandria ALEXAlex-ID: agm008185014 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C14_12_spg15
K3Ta2S11 KTaS3
2025-01-07 03:15:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008185014).
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 agm008185014
data_agm008185014
_cell_length_a 11.29098
_cell_length_b 11.29098
_cell_length_c 13.43537
_cell_angle_alpha 67.24118
_cell_angle_beta 112.75882
_cell_angle_gamma 137.38754
_cell_volume 1054.94594
_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 0.02290 0.62346 0.61778 1.00000
K2 K 0.37654 0.97710 0.11778 1.00000
K3 K 0.18738 0.33075 0.85235 1.00000
K4 K 0.66925 0.81262 0.35235 1.00000
K5 K 0.33075 0.18738 0.64765 1.00000
K6 K 0.81262 0.66925 0.14765 1.00000
K7 K 0.62346 0.02290 0.88222 1.00000
K8 K 0.97710 0.37654 0.38222 1.00000
Ta1 Ta 0.58091 0.92768 0.58224 1.00000
Ta2 Ta 0.07232 0.41909 0.08224 1.00000
Ta3 Ta 0.76779 0.76779 0.75000 1.00000
Ta4 Ta 0.23221 0.23221 0.25000 1.00000
Ta5 Ta 0.92768 0.58091 0.91776 1.00000
Ta6 Ta 0.41909 0.07232 0.41776 1.00000
S1 S 0.07380 0.90398 0.87407 1.00000
S2 S 0.19791 0.85053 0.83960 1.00000
S3 S 0.09602 0.92620 0.37407 1.00000
S4 S 0.42544 0.98371 0.61158 1.00000
S5 S 0.14947 0.80209 0.33960 1.00000
S6 S 0.01629 0.57456 0.11158 1.00000
S7 S 0.29967 0.59696 0.58861 1.00000
S8 S 0.55683 0.75584 0.78191 1.00000
S9 S 0.81614 0.88961 0.89757 1.00000
S10 S 0.52277 0.66189 0.57698 1.00000
S11 S 0.40304 0.70033 0.08861 1.00000
S12 S 0.24416 0.44317 0.28191 1.00000
S13 S 0.66189 0.52277 0.92302 1.00000
S14 S 0.11039 0.18386 0.39757 1.00000
S15 S 0.88961 0.81614 0.60243 1.00000
S16 S 0.33811 0.47723 0.07698 1.00000
S17 S 0.75584 0.55683 0.71809 1.00000
S18 S 0.59696 0.29967 0.91139 1.00000
S19 S 0.47723 0.33811 0.42302 1.00000
S20 S 0.18386 0.11039 0.10243 1.00000
S21 S 0.44317 0.24416 0.21809 1.00000
S22 S 0.70033 0.40304 0.41139 1.00000
S23 S 0.98371 0.42544 0.88842 1.00000
S24 S 0.85053 0.19791 0.66040 1.00000
S25 S 0.57456 0.01629 0.38842 1.00000
S26 S 0.90398 0.07380 0.62593 1.00000
S27 S 0.80209 0.14947 0.16040 1.00000
S28 S 0.92620 0.09602 0.12593 1.00000
