PtPb5I12
Alexandria ALEXAlex-ID: agm068041520 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C12_18_spg12
PbI2 PtI2
2025-03-16 05:45:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068041520).
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 agm068041520
data_agm068041520
_cell_length_a 7.95850
_cell_length_b 7.95850
_cell_length_c 15.57998
_cell_angle_alpha 82.50643
_cell_angle_beta 97.49357
_cell_angle_gamma 61.64225
_cell_volume 839.78141
_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
Pt1 Pt 0.00000 0.00000 0.50000 1.00000
Pb1 Pb 0.50000 0.50000 0.00000 1.00000
Pb2 Pb 0.83362 0.83362 0.00000 1.00000
Pb3 Pb 0.16638 0.16638 0.00000 1.00000
Pb4 Pb 0.34787 0.34787 0.50000 1.00000
Pb5 Pb 0.65213 0.65213 0.50000 1.00000
I1 I 0.88881 0.11119 0.12488 1.00000
I2 I 0.11119 0.88881 0.87512 1.00000
I3 I 0.67976 0.32024 0.64348 1.00000
I4 I 0.32024 0.67976 0.35652 1.00000
I5 I 0.04773 0.67971 0.60107 1.00000
I6 I 0.67971 0.04773 0.39893 1.00000
I7 I 0.32029 0.95227 0.60107 1.00000
I8 I 0.95227 0.32029 0.39893 1.00000
I9 I 0.77677 0.55785 0.87516 1.00000
I10 I 0.44215 0.22323 0.87516 1.00000
I11 I 0.55785 0.77677 0.12484 1.00000
I12 I 0.22323 0.44215 0.12484 1.00000
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