KSrI3
Alexandria ALEXAlex-ID: agm069254587 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3_spg155
K2SrI4 SrI2
2024-11-02 00:05:20.593278
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069254587).
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 agm069254587
data_agm069254587
_cell_length_a 9.32266
_cell_length_b 9.32266
_cell_length_c 9.32266
_cell_angle_alpha 54.70430
_cell_angle_beta 54.70430
_cell_angle_gamma 54.70430
_cell_volume 502.25597
_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 0.64421 0.64421 0.64421 1.00000
K2 K 0.35579 0.35579 0.35579 1.00000
Sr1 Sr 0.84095 0.84095 0.84095 1.00000
Sr2 Sr 0.15905 0.15905 0.15905 1.00000
I1 I 0.56406 0.21675 0.95978 1.00000
I2 I 0.95978 0.56406 0.21675 1.00000
I3 I 0.78325 0.04022 0.43594 1.00000
I4 I 0.04022 0.43594 0.78325 1.00000
I5 I 0.43594 0.78325 0.04022 1.00000
I6 I 0.21675 0.95978 0.56406 1.00000
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