KNaS14
Alexandria ALEXAlex-ID: agm005756293 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_93_spg15
NaS6 KS5 KS12
2023-07-19 08:52:41.816873
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756293).
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 agm005756293
data_agm005756293
_cell_length_a 13.82152
_cell_length_b 13.54047
_cell_length_c 13.54048
_cell_angle_alpha 36.40714
_cell_angle_beta 46.09554
_cell_angle_gamma 46.09558
_cell_volume 1027.94191
_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 0.25000 0.45889 0.04111 1.00000
K2 K 0.75000 0.54111 0.95889 1.00000
Na1 Na 0.50000 0.00000 0.50000 1.00000
Na2 Na 1.00000 0.00000 0.50000 1.00000
S1 S 0.64751 0.20416 0.39941 1.00000
S2 S 0.35249 0.79584 0.60059 1.00000
S3 S 0.14751 0.89941 0.70416 1.00000
S4 S 0.85249 0.10059 0.29584 1.00000
S5 S 0.26770 0.24817 0.39543 1.00000
S6 S 0.73230 0.75183 0.60457 1.00000
S7 S 0.76770 0.89543 0.74817 1.00000
S8 S 0.23230 0.10457 0.25183 1.00000
S9 S 0.14222 0.11112 0.64090 1.00000
S10 S 0.85778 0.88888 0.35910 1.00000
S11 S 0.64222 0.14090 0.61112 1.00000
S12 S 0.35778 0.85910 0.38888 1.00000
S13 S 0.77691 0.48319 0.33684 1.00000
S14 S 0.63241 0.40385 0.81493 1.00000
S15 S 0.27691 0.83684 0.98319 1.00000
S16 S 0.13241 0.31493 0.90385 1.00000
S17 S 0.22309 0.51681 0.66316 1.00000
S18 S 0.36759 0.59615 0.18507 1.00000
S19 S 0.72309 0.16316 0.01681 1.00000
S20 S 0.86759 0.68507 0.09615 1.00000
S21 S 0.37537 0.00093 0.84693 1.00000
S22 S 0.29353 0.07982 0.98070 1.00000
S23 S 0.87537 0.34693 0.50093 1.00000
S24 S 0.79353 0.48070 0.57982 1.00000
S25 S 0.62463 0.99907 0.15307 1.00000
S26 S 0.70647 0.92018 0.01930 1.00000
S27 S 0.12463 0.65307 0.49907 1.00000
S28 S 0.20647 0.51930 0.42018 1.00000
