K14In2S9
Alexandria ALEXAlex-ID: agm005584635 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B9C14_0_spg147
K2S K3InS3 In
2023-06-09 00:08:19.941381
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005584635).
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 agm005584635
data_agm005584635
_cell_length_a 8.97570
_cell_length_b 8.97570
_cell_length_c 12.55785
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99998
_cell_volume 876.15765
_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 0.02591 0.67180 0.90819 1.00000
K2 K 0.31589 0.93814 0.59452 1.00000
K3 K 0.06186 0.37775 0.59452 1.00000
K4 K 1.00000 1.00000 0.25135 1.00000
K5 K 0.00000 0.00000 0.74865 1.00000
K6 K 0.32820 0.35411 0.90819 1.00000
K7 K 0.64589 0.97409 0.90819 1.00000
K8 K 0.37775 0.31589 0.40548 1.00000
K9 K 0.62225 0.68411 0.59452 1.00000
K10 K 0.35411 0.02591 0.09181 1.00000
K11 K 0.67180 0.64589 0.09181 1.00000
K12 K 0.93814 0.62225 0.40548 1.00000
K13 K 0.68411 0.06186 0.40548 1.00000
K14 K 0.97409 0.32820 0.09181 1.00000
In1 In 0.33333 0.66667 0.26173 1.00000
In2 In 0.66667 0.33333 0.73827 1.00000
S1 S 0.30131 0.93589 0.33688 1.00000
S2 S 0.06411 0.36542 0.33688 1.00000
S3 S 0.33333 0.66667 0.04310 1.00000
S4 S 0.00000 0.00000 0.00000 1.00000
S5 S 0.36542 0.30131 0.66312 1.00000
S6 S 0.63458 0.69869 0.33688 1.00000
S7 S 0.66667 0.33333 0.95690 1.00000
S8 S 0.93589 0.63458 0.66312 1.00000
S9 S 0.69869 0.06411 0.66312 1.00000
