H3PbCI3N2
Alexandria ALEXAlex-ID: agm005235802 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E3_13_spg62
H4IN H4I3N Pb(IN)2 PbI2 C
2024-10-05 00:21:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235802).
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 agm005235802
data_agm005235802
_cell_length_a 8.15303
_cell_length_b 9.50367
_cell_length_c 12.80556
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 992.22245
_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
H1 H 0.86014 0.05533 0.75000 1.00000
H2 H 0.02794 0.12392 0.68169 1.00000
H3 H 0.02794 0.12392 0.81831 1.00000
H4 H 0.52794 0.37608 0.81831 1.00000
H5 H 0.52794 0.37608 0.68169 1.00000
H6 H 0.36014 0.44467 0.75000 1.00000
H7 H 0.63986 0.55533 0.25000 1.00000
H8 H 0.47206 0.62392 0.18169 1.00000
H9 H 0.47206 0.62392 0.31831 1.00000
H10 H 0.97206 0.87608 0.31831 1.00000
H11 H 0.97206 0.87608 0.18169 1.00000
H12 H 0.13986 0.94467 0.25000 1.00000
Pb1 Pb 0.00000 0.50000 0.00000 1.00000
Pb2 Pb 0.00000 0.50000 0.50000 1.00000
Pb3 Pb 0.50000 0.00000 0.00000 1.00000
Pb4 Pb 0.50000 0.00000 0.50000 1.00000
C1 C 0.92840 0.06213 0.25000 1.00000
C2 C 0.42840 0.43787 0.25000 1.00000
C3 C 0.57160 0.56213 0.75000 1.00000
C4 C 0.07160 0.93787 0.75000 1.00000
I1 I 0.56406 0.03910 0.75000 1.00000
I2 I 0.15973 0.18005 0.98738 1.00000
I3 I 0.15973 0.18005 0.51262 1.00000
I4 I 0.65973 0.31995 0.98738 1.00000
I5 I 0.65973 0.31995 0.51262 1.00000
I6 I 0.06406 0.46090 0.75000 1.00000
I7 I 0.93594 0.53910 0.25000 1.00000
I8 I 0.34027 0.68005 0.48738 1.00000
I9 I 0.34027 0.68005 0.01262 1.00000
I10 I 0.84027 0.81995 0.01262 1.00000
I11 I 0.84027 0.81995 0.48738 1.00000
I12 I 0.43594 0.96090 0.25000 1.00000
N1 N 0.99153 0.06661 0.75000 1.00000
N2 N 0.85236 0.16557 0.25000 1.00000
N3 N 0.35236 0.33443 0.25000 1.00000
N4 N 0.49153 0.43339 0.75000 1.00000
N5 N 0.50847 0.56661 0.25000 1.00000
N6 N 0.64764 0.66557 0.75000 1.00000
N7 N 0.14764 0.83443 0.75000 1.00000
N8 N 0.00847 0.93339 0.25000 1.00000
