KSbI3
Alexandria ALEXAlex-ID: agm005756312 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7328_spg12
K3Sb2I9 Sb
2023-07-07 21:06:15.739272
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756312).
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
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# CIF generated by HEAS from Alexandria entry agm005756312
data_agm005756312
_cell_length_a 6.77788
_cell_length_b 6.75238
_cell_length_c 13.29803
_cell_angle_alpha 89.82352
_cell_angle_beta 60.92029
_cell_angle_gamma 90.72086
_cell_volume 531.81833
_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 0.79690 0.51179 0.23596 1.00000
K2 K 0.30611 0.01382 0.22754 1.00000
Sb1 Sb 0.08309 0.34330 0.62272 1.00000
Sb2 Sb 0.02009 0.18269 0.84083 1.00000
I1 I 0.22071 0.51134 0.31645 1.00000
I2 I 0.54045 0.41058 0.55024 1.00000
I3 I 0.10598 0.95935 0.54104 1.00000
I4 I 0.99776 0.56667 0.92237 1.00000
I5 I 0.88231 0.01447 0.14704 1.00000
I6 I 0.56263 0.11578 0.91342 1.00000
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