KTaPS6
Alexandria ALEXAlex-ID: agm005099014 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_77_spg149
K2PS3 KTaS3 TaPS6
2022-12-22 16:05:22.868535
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005099014).
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 agm005099014
data_agm005099014
_cell_length_a 6.09687
_cell_length_b 6.09686
_cell_length_c 7.36113
_cell_angle_alpha 89.99732
_cell_angle_beta 89.99848
_cell_angle_gamma 60.00054
_cell_volume 236.96831
_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 0.99997 0.00000 0.99999 1.00000
Ta1 Ta 0.66666 0.66667 0.49999 1.00000
P1 P 0.33331 0.33334 0.49998 1.00000
S1 S 0.02233 0.36362 0.31766 1.00000
S2 S 0.36356 0.02238 0.68233 1.00000
S3 S 0.61400 0.36362 0.68232 1.00000
S4 S 0.02234 0.61404 0.68232 1.00000
S5 S 0.36360 0.61401 0.31765 1.00000
S6 S 0.61400 0.02236 0.31767 1.00000
Get direct link