PbIBr
Alexandria ALEXAlex-ID: agm005605000 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_2120_spg11
PbI2 PbBr2
2023-06-19 08:06:17.965011
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005605000).
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 agm005605000
data_agm005605000
_cell_length_a 4.55933
_cell_length_b 7.93683
_cell_length_c 7.93411
_cell_angle_alpha 112.30016
_cell_angle_beta 89.99238
_cell_angle_gamma 89.91856
_cell_volume 265.63529
_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 0.93756 0.92817 0.02292 1.00000
Pb2 Pb 0.43758 0.92344 0.51041 1.00000
I1 I 0.93693 0.18226 0.78025 1.00000
I2 I 0.43830 0.66937 0.75307 1.00000
Br1 Br 0.43688 0.15020 0.26997 1.00000
Br2 Br 0.93811 0.70149 0.26332 1.00000
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