LiInPbI4
Alexandria ALEXAlex-ID: agm005063263 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_9_spg74
InI LiI PbI2
2022-08-01 00:11:59.000438
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005063263).
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 agm005063263
data_agm005063263
_cell_length_a 9.16435
_cell_length_b 9.48091
_cell_length_c 9.48091
_cell_angle_alpha 61.22073
_cell_angle_beta 61.09850
_cell_angle_gamma 61.09850
_cell_volume 597.41856
_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
Li1 Li 0.64204 0.60796 0.10796 1.00000
Li2 Li 0.35796 0.39204 0.89204 1.00000
In1 In 0.50000 0.00000 0.50000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.00000 0.50000 0.50000 1.00000
I1 I 0.75936 0.72582 0.75546 1.00000
I2 I 0.24064 0.74454 0.77418 1.00000
I3 I 0.75936 0.25546 0.22582 1.00000
I4 I 0.24064 0.27418 0.24454 1.00000
I5 I 0.25602 0.74142 0.24142 1.00000
I6 I 0.76114 0.74142 0.24142 1.00000
I7 I 0.23886 0.25858 0.75858 1.00000
I8 I 0.74398 0.25858 0.75858 1.00000
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