K(SI3)2
Alexandria ALEXAlex-ID: agm097516056 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_4873_spg2
KI3 S5I3 I
2025-04-07 07:21:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097516056).
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 agm097516056
data_agm097516056
_cell_length_a 6.98191
_cell_length_b 7.01838
_cell_length_c 9.45077
_cell_angle_alpha 81.46354
_cell_angle_beta 97.12206
_cell_angle_gamma 84.72810
_cell_volume 451.56035
_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 0.50035 0.50029 0.25284 1.00000
S1 S 0.06722 0.08759 0.18985 1.00000
S2 S 0.93519 0.91323 0.30860 1.00000
I1 I 0.21621 0.77811 0.89677 1.00000
I2 I 0.78250 0.22043 0.60381 1.00000
I3 I 0.99994 0.50061 0.24878 1.00000
I4 I 0.99909 0.49961 0.74997 1.00000
I5 I 0.50110 0.00079 0.24930 1.00000
I6 I 0.49840 0.99935 0.75006 1.00000
Get direct link