Li2CaPbI6
Alexandria ALEXAlex-ID: agm004962467 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
CaPb3I8 Ca2PbI6 LiI
2022-07-25 06:47:34.286679
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004962467).
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
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# CIF generated by HEAS from Alexandria entry agm004962467
data_agm004962467
_cell_length_a 7.79296
_cell_length_b 7.79313
_cell_length_c 8.39122
_cell_angle_alpha 62.33351
_cell_angle_beta 62.32781
_cell_angle_gamma 59.99488
_cell_volume 372.51126
_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 0.50786 0.50789 0.47628 1.00000
Li2 Li 0.00782 0.00782 0.97641 1.00000
Ca1 Ca 0.32029 0.32029 0.03917 1.00000
Pb1 Pb 0.81931 0.81930 0.54216 1.00000
I1 I 0.61260 0.24844 0.24398 1.00000
I2 I 0.24847 0.89500 0.24389 1.00000
I3 I 0.89502 0.61262 0.24392 1.00000
I4 I 0.38228 0.74207 0.74977 1.00000
I5 I 0.74208 0.12591 0.74980 1.00000
I6 I 0.12587 0.38228 0.74982 1.00000
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