Pb2IF3
Alexandria ALEXAlex-ID: agm002147657 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_90_spg36
PbI2 PbF2
2018-07-10 11:07:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002147657).
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 agm002147657
data_agm002147657
_cell_length_a 4.44463
_cell_length_b 8.71056
_cell_length_c 8.19735
_cell_angle_alpha 90.01717
_cell_angle_beta 90.00406
_cell_angle_gamma 104.79124
_cell_volume 306.84531
_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 0.29270 0.58489 0.04544 1.00000
Pb2 Pb 0.70728 0.41515 0.54541 1.00000
Pb3 Pb 0.40326 0.80646 0.55346 1.00000
Pb4 Pb 0.59678 0.19355 0.05329 1.00000
I1 I 0.06093 0.12243 0.41911 1.00000
I2 I 0.93907 0.87770 0.91922 1.00000
F1 F 0.15084 0.30148 0.03428 1.00000
F2 F 0.26534 0.53127 0.64186 1.00000
F3 F 0.66044 0.32185 0.80583 1.00000
F4 F 0.33937 0.67772 0.30612 1.00000
F5 F 0.73477 0.46889 0.14156 1.00000
F6 F 0.84922 0.69861 0.53442 1.00000
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