CsIO3
Alexandria ALEXAlex-ID: agm078774677 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7_spg63
CsIO3
2025-01-09 20:51:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078774677).
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 agm078774677
data_agm078774677
_cell_length_a 6.71112
_cell_length_b 6.81438
_cell_length_c 9.60293
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 439.16220
_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
Cs1 Cs 0.75000 0.24132 0.50029 1.00000
Cs2 Cs 0.25000 0.75868 0.49971 1.00000
Cs3 Cs 0.25000 0.74132 0.99971 1.00000
Cs4 Cs 0.75000 0.25868 0.00029 1.00000
I1 I 0.25000 0.22443 0.23536 1.00000
I2 I 0.75000 0.77557 0.76464 1.00000
I3 I 0.25000 0.27557 0.73536 1.00000
I4 I 0.75000 0.72443 0.26464 1.00000
O1 O 0.75000 0.73845 0.95366 1.00000
O2 O 0.25000 0.26155 0.04634 1.00000
O3 O 0.75000 0.76155 0.45366 1.00000
O4 O 0.25000 0.23845 0.54634 1.00000
O5 O 0.03900 0.05550 0.25363 1.00000
O6 O 0.53900 0.94450 0.74637 1.00000
O7 O 0.96100 0.55550 0.24637 1.00000
O8 O 0.46100 0.44450 0.75363 1.00000
O9 O 0.03900 0.44450 0.75363 1.00000
O10 O 0.96100 0.94450 0.74637 1.00000
O11 O 0.46100 0.05550 0.25363 1.00000
O12 O 0.53900 0.55550 0.24637 1.00000
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