InPb2Se2I3
Alexandria ALEXAlex-ID: agm007053099 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_84_spg14
In2Se3 PbSe PbI2
2023-12-26 02:22:53.590440
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007053099).
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 agm007053099
data_agm007053099
_cell_length_a 8.42024
_cell_length_b 17.20272
_cell_length_c 8.67853
_cell_angle_alpha 90.00000
_cell_angle_beta 101.63878
_cell_angle_gamma 90.00000
_cell_volume 1231.24675
_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 0.25994 0.53995 0.35214 1.00000
Pb2 Pb 0.74006 0.46005 0.64786 1.00000
Pb3 Pb 0.74006 0.03995 0.14786 1.00000
Pb4 Pb 0.25994 0.96005 0.85214 1.00000
Pb5 Pb 0.34964 0.23915 0.61810 1.00000
Pb6 Pb 0.65036 0.76085 0.38190 1.00000
Pb7 Pb 0.65036 0.73915 0.88190 1.00000
Pb8 Pb 0.34964 0.26085 0.11810 1.00000
I1 I 0.07834 0.17739 0.30811 1.00000
I2 I 0.92166 0.82261 0.69189 1.00000
I3 I 0.92166 0.67739 0.19189 1.00000
I4 I 0.07834 0.32261 0.80811 1.00000
I5 I 0.07492 0.57869 0.72103 1.00000
I6 I 0.92508 0.42131 0.27897 1.00000
I7 I 0.92508 0.07869 0.77897 1.00000
I8 I 0.07492 0.92131 0.22103 1.00000
I9 I 0.37602 0.72792 0.08076 1.00000
I10 I 0.62398 0.27208 0.91924 1.00000
I11 I 0.62398 0.22792 0.41924 1.00000
I12 I 0.37602 0.77208 0.58076 1.00000
Se1 Se 0.39521 0.05814 0.63296 1.00000
Se2 Se 0.60479 0.94186 0.36704 1.00000
Se3 Se 0.60479 0.55814 0.86704 1.00000
Se4 Se 0.39521 0.44186 0.13296 1.00000
Se5 Se 0.38876 0.08738 0.06445 1.00000
Se6 Se 0.61124 0.91262 0.93555 1.00000
Se7 Se 0.61124 0.58738 0.43555 1.00000
Se8 Se 0.38876 0.41262 0.56445 1.00000
In1 In 0.32078 0.03136 0.32706 1.00000
In2 In 0.67922 0.96864 0.67294 1.00000
In3 In 0.67922 0.53136 0.17294 1.00000
In4 In 0.32078 0.46864 0.82706 1.00000
