H2PbI3
Alexandria ALEXAlex-ID: agm005666478 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1765_spg15
PbI2 I H6I
2023-07-09 23:47:26.161609
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666478).
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 agm005666478
data_agm005666478
_cell_length_a 8.20108
_cell_length_b 8.20108
_cell_length_c 6.83277
_cell_angle_alpha 75.78698
_cell_angle_beta 75.78698
_cell_angle_gamma 96.16589
_cell_volume 424.92144
_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 0.53888 0.21532 0.61078 1.00000
H2 H 0.21532 0.53888 0.11078 1.00000
H3 H 0.78468 0.46112 0.88922 1.00000
H4 H 0.46112 0.78468 0.38922 1.00000
Pb1 Pb 0.02233 0.97767 0.75000 1.00000
Pb2 Pb 0.97767 0.02233 0.25000 1.00000
I1 I 0.23235 0.76765 0.25000 1.00000
I2 I 0.76765 0.23235 0.75000 1.00000
I3 I 0.77465 0.60709 0.03237 1.00000
I4 I 0.39291 0.22535 0.46763 1.00000
I5 I 0.60709 0.77465 0.53237 1.00000
I6 I 0.22535 0.39291 0.96763 1.00000
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