K5(SmI6)2
Alexandria ALEXAlex-ID: agm005658496 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_285_spg12
K3SmI6 KI3 SmI3
2023-06-25 21:38:55.134172
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658496).
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 agm005658496
data_agm005658496
_cell_length_a 8.76785
_cell_length_b 10.92330
_cell_length_c 11.49478
_cell_angle_alpha 106.79020
_cell_angle_beta 90.00000
_cell_angle_gamma 113.66178
_cell_volume 956.88578
_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 0.29101 0.58202 0.63918 1.00000
K2 K 0.31019 0.62038 0.16411 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.68981 0.37962 0.83589 1.00000
K5 K 0.70899 0.41798 0.36082 1.00000
Sm1 Sm 0.74808 0.00000 0.00000 1.00000
Sm2 Sm 0.25192 0.00000 0.00000 1.00000
I1 I 0.00639 0.01278 0.19278 1.00000
I2 I 0.09672 0.67941 0.92304 1.00000
I3 I 0.58269 0.67941 0.92304 1.00000
I4 I 0.12563 0.71353 0.43537 1.00000
I5 I 0.58790 0.71353 0.43537 1.00000
I6 I 0.49473 0.98947 0.80114 1.00000
I7 I 0.50527 0.01053 0.19886 1.00000
I8 I 0.87437 0.28647 0.56463 1.00000
I9 I 0.41210 0.28647 0.56463 1.00000
I10 I 0.90328 0.32059 0.07696 1.00000
I11 I 0.41731 0.32059 0.07696 1.00000
I12 I 0.99361 0.98722 0.80722 1.00000
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