Pb2IF3
Alexandria ALEXAlex-ID: agm002147656 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_88_spg20
PbI2 PbF2
2018-06-12 13:24:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002147656).
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 agm002147656
data_agm002147656
_cell_length_a 4.45119
_cell_length_b 7.73367
_cell_length_c 9.47305
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.75831
_cell_volume 312.25119
_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 0.64032 0.28123 0.71575 1.00000
Pb2 Pb 0.64029 0.28110 0.28427 1.00000
Pb3 Pb 0.35971 0.71890 0.78427 1.00000
Pb4 Pb 0.35968 0.71877 0.21575 1.00000
I1 I 0.00752 0.01511 0.00001 1.00000
I2 I 0.99248 0.98489 0.50001 1.00000
F1 F 0.70407 0.40817 0.49999 1.00000
F2 F 0.29593 0.59183 0.99999 1.00000
F3 F 0.20548 0.41105 0.71484 1.00000
F4 F 0.79454 0.58906 0.78514 1.00000
F5 F 0.20546 0.41094 0.28514 1.00000
F6 F 0.79452 0.58895 0.21484 1.00000
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