SrIO
Alexandria ALEXAlex-ID: agm005241570 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_6_spg62
Sr5(IO6)2 Sr2I2O SrI2
2023-05-06 00:55:37.702669
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241570).
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 agm005241570
data_agm005241570
_cell_length_a 4.13263
_cell_length_b 7.61282
_cell_length_c 11.03610
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 347.20649
_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
Sr1 Sr 0.25000 0.18953 0.90848 1.00000
Sr2 Sr 0.25000 0.68953 0.59152 1.00000
Sr3 Sr 0.75000 0.81047 0.09152 1.00000
Sr4 Sr 0.75000 0.31047 0.40848 1.00000
I1 I 0.75000 0.05384 0.66833 1.00000
I2 I 0.75000 0.55384 0.83167 1.00000
I3 I 0.25000 0.94616 0.33167 1.00000
I4 I 0.25000 0.44616 0.16833 1.00000
O1 O 0.25000 0.39044 0.51956 1.00000
O2 O 0.25000 0.89044 0.98044 1.00000
O3 O 0.75000 0.60956 0.48044 1.00000
O4 O 0.75000 0.10956 0.01956 1.00000
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