HPb2IO2
Alexandria ALEXAlex-ID: agm005233517 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_968_spg12
Pb13(I3O5)2 Pb3(IO)2 H2O
2024-10-05 17:13:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233517).
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 agm005233517
data_agm005233517
_cell_length_a 4.30168
_cell_length_b 8.18151
_cell_length_c 11.24573
_cell_angle_alpha 116.56000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.24163
_cell_volume 338.38066
_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
H1 H 0.71079 0.42158 0.81680 1.00000
H2 H 0.28921 0.57842 0.18320 1.00000
Pb1 Pb 0.66569 0.33138 0.53243 1.00000
Pb2 Pb 0.33431 0.66862 0.46757 1.00000
Pb3 Pb 0.65735 0.31470 0.17485 1.00000
Pb4 Pb 0.34265 0.68530 0.82515 1.00000
I1 I 0.46001 0.92003 0.20083 1.00000
I2 I 0.53999 0.07997 0.79917 1.00000
O1 O 0.74762 0.49524 0.40594 1.00000
O2 O 0.25238 0.50476 0.59406 1.00000
O3 O 0.76134 0.52269 0.78852 1.00000
O4 O 0.23866 0.47731 0.21148 1.00000
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