KSmI4
Alexandria ALEXAlex-ID: agm003742829 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1356_spg15
K3SmI6 SmI3
2022-04-18 16:03:25.023719
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003742829).
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 agm003742829
data_agm003742829
_cell_length_a 7.71137
_cell_length_b 8.91941
_cell_length_c 10.36497
_cell_angle_alpha 112.29984
_cell_angle_beta 108.25329
_cell_angle_gamma 97.85102
_cell_volume 599.34629
_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 0.41277 0.66277 0.32553 1.00000
K2 K 0.58723 0.33723 0.67447 1.00000
Sm1 Sm 0.82843 0.07843 0.15687 1.00000
Sm2 Sm 0.17157 0.92157 0.84313 1.00000
I1 I 0.27557 0.96446 0.60008 1.00000
I2 I 0.07378 0.83029 0.08972 1.00000
I3 I 0.17549 0.36438 0.39992 1.00000
I4 I 0.48406 0.74057 0.91028 1.00000
I5 I 0.72443 0.03554 0.39992 1.00000
I6 I 0.82451 0.63562 0.60008 1.00000
I7 I 0.92622 0.16971 0.91028 1.00000
I8 I 0.51594 0.25943 0.08972 1.00000
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