Hf(PbI4)2
Alexandria ALEXAlex-ID: agm005930438 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_401_spg12
HfPbI6 PbI2
2023-10-19 18:39:51.868834
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005930438).
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 agm005930438
data_agm005930438
_cell_length_a 8.01117
_cell_length_b 8.16411
_cell_length_c 8.69224
_cell_angle_alpha 89.16904
_cell_angle_beta 117.44025
_cell_angle_gamma 90.00001
_cell_volume 504.47867
_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 0.13263 0.48718 0.26526 1.00000
Pb2 Pb 0.86737 0.51282 0.73474 1.00000
I1 I 0.70997 0.23954 0.91739 1.00000
I2 I 0.20742 0.23954 0.91739 1.00000
I3 I 0.29003 0.76046 0.08261 1.00000
I4 I 0.68995 0.39067 0.37989 1.00000
I5 I 0.79258 0.76046 0.08261 1.00000
I6 I 0.17747 0.09765 0.35495 1.00000
I7 I 0.82253 0.90235 0.64505 1.00000
I8 I 0.31005 0.60933 0.62011 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
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