PbIO5
Alexandria ALEXAlex-ID: agm003758366 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_459_spg15
Pb(IO3)2 PbO2 O2
2022-04-19 19:32:57.006116
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003758366).
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 agm003758366
data_agm003758366
_cell_length_a 5.56027
_cell_length_b 5.56027
_cell_length_c 7.83081
_cell_angle_alpha 69.97621
_cell_angle_beta 69.97621
_cell_angle_gamma 72.60973
_cell_volume 209.14378
_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
Pb1 Pb 0.53614 0.46386 0.25000 1.00000
Pb2 Pb 0.46386 0.53614 0.75000 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.00000 0.00000 0.50000 1.00000
O1 O 0.73416 0.81320 0.10644 1.00000
O2 O 0.31207 0.73090 0.46300 1.00000
O3 O 0.81320 0.73416 0.60644 1.00000
O4 O 0.92845 0.07155 0.25000 1.00000
O5 O 0.26910 0.68793 0.03700 1.00000
O6 O 0.73090 0.31207 0.96300 1.00000
O7 O 0.07155 0.92845 0.75000 1.00000
O8 O 0.18680 0.26584 0.39356 1.00000
O9 O 0.68793 0.26910 0.53700 1.00000
O10 O 0.26584 0.18680 0.89356 1.00000
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