K3TaNbCu3S8
Alexandria ALEXAlex-ID: agm005243640 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D3E8_0_spg5
K3TaNbCu3S8
2023-04-20 07:56:01.945526
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243640).
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 agm005243640
data_agm005243640
_cell_length_a 12.37841
_cell_length_b 12.37841
_cell_length_c 14.39684
_cell_angle_alpha 62.65885
_cell_angle_beta 62.65885
_cell_angle_gamma 26.07805
_cell_volume 855.19954
_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 0.50048 0.49932 0.25025 1.00000
K2 K 0.50068 0.49952 0.74975 1.00000
K3 K 0.14428 0.25728 0.14829 1.00000
K4 K 0.74272 0.85572 0.85171 1.00000
K5 K 0.85331 0.74404 0.35249 1.00000
K6 K 0.25596 0.14669 0.64751 1.00000
Ta1 Ta 0.08356 0.67190 0.02471 1.00000
Ta2 Ta 0.32810 0.91644 0.97529 1.00000
Nb1 Nb 0.91661 0.32787 0.47531 1.00000
Nb2 Nb 0.67213 0.08339 0.52469 1.00000
Cu1 Cu 0.58761 0.17537 0.02512 1.00000
Cu2 Cu 0.82463 0.41239 0.97488 1.00000
Cu3 Cu 0.41243 0.82430 0.47512 1.00000
Cu4 Cu 0.17570 0.58757 0.52488 1.00000
Cu5 Cu 0.21026 0.78974 0.00000 1.00000
Cu6 Cu 0.79037 0.20963 0.50000 1.00000
S1 S 0.75515 0.84003 0.13237 1.00000
S2 S 0.15997 0.24485 0.86763 1.00000
S3 S 0.24750 0.15707 0.36745 1.00000
S4 S 0.84293 0.75250 0.63254 1.00000
S5 S 0.35343 0.47282 0.11823 1.00000
S6 S 0.52718 0.64657 0.88177 1.00000
S7 S 0.64421 0.52825 0.38237 1.00000
S8 S 0.47175 0.35579 0.61763 1.00000
S9 S 0.93180 0.98954 0.90991 1.00000
S10 S 0.01046 0.06820 0.09009 1.00000
S11 S 0.06954 0.00820 0.58986 1.00000
S12 S 0.99180 0.93046 0.41014 1.00000
S13 S 0.30274 0.39065 0.93091 1.00000
S14 S 0.60935 0.69726 0.06909 1.00000
S15 S 0.69475 0.61140 0.56957 1.00000
S16 S 0.38860 0.30525 0.43043 1.00000
