ZnPbI4
Alexandria ALEXAlex-ID: agm003750643 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1289_spg14
PbI2 ZnI2
2022-04-19 11:13:58.127254
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003750643).
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 agm003750643
data_agm003750643
_cell_length_a 4.33943
_cell_length_b 7.82828
_cell_length_c 14.94116
_cell_angle_alpha 91.15837
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 507.45106
_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
Zn1 Zn 0.50000 0.50000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Pb2 Pb 0.50000 0.50000 0.00000 1.00000
I1 I 0.49944 0.20401 0.38182 1.00000
I2 I 0.99944 0.29599 0.11818 1.00000
I3 I 0.50056 0.79599 0.61818 1.00000
I4 I 0.00056 0.70401 0.88182 1.00000
I5 I 0.95988 0.63978 0.38885 1.00000
I6 I 0.45988 0.86022 0.11115 1.00000
I7 I 0.04012 0.36022 0.61115 1.00000
I8 I 0.54012 0.13978 0.88885 1.00000
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