H6PbCI3N
Alexandria ALEXAlex-ID: agm005253087 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E6_4_spg1
H4IN H4C PbI2 C
2024-10-05 06:44:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253087).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005253087
data_agm005253087
_cell_length_a 8.55496
_cell_length_b 9.30247
_cell_length_c 12.95301
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1030.83080
_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 0.49886 0.14148 0.31490 1.00000
H2 H 0.50114 0.85852 0.68510 1.00000
H3 H 0.00114 0.64148 0.68510 1.00000
H4 H 0.99886 0.35852 0.31490 1.00000
H5 H 0.50114 0.85852 0.81490 1.00000
H6 H 0.49886 0.14148 0.18510 1.00000
H7 H 0.99886 0.35852 0.18510 1.00000
H8 H 0.00114 0.64148 0.81490 1.00000
H9 H 0.34031 0.08079 0.25000 1.00000
H10 H 0.65969 0.91921 0.75000 1.00000
H11 H 0.15969 0.58079 0.75000 1.00000
H12 H 0.84031 0.41921 0.25000 1.00000
H13 H 0.49000 0.88104 0.31940 1.00000
H14 H 0.51000 0.11896 0.68060 1.00000
H15 H 0.01000 0.38104 0.68060 1.00000
H16 H 0.99000 0.61896 0.31940 1.00000
H17 H 0.51000 0.11896 0.81940 1.00000
H18 H 0.49000 0.88104 0.18060 1.00000
H19 H 0.99000 0.61896 0.18060 1.00000
H20 H 0.01000 0.38104 0.81940 1.00000
H21 H 0.65752 0.94631 0.25000 1.00000
H22 H 0.34248 0.05369 0.75000 1.00000
H23 H 0.84248 0.44631 0.75000 1.00000
H24 H 0.15752 0.55369 0.25000 1.00000
Pb1 Pb 0.50000 0.50000 0.00000 1.00000
Pb2 Pb 0.00000 0.00000 0.00000 1.00000
Pb3 Pb 0.50000 0.50000 0.50000 1.00000
Pb4 Pb 0.00000 0.00000 0.50000 1.00000
C1 C 0.52988 0.93730 0.25000 1.00000
C2 C 0.47012 0.06270 0.75000 1.00000
C3 C 0.97012 0.43730 0.75000 1.00000
C4 C 0.02988 0.56270 0.25000 1.00000
I1 I 0.54269 0.51588 0.25000 1.00000
I2 I 0.45731 0.48412 0.75000 1.00000
I3 I 0.95731 0.01588 0.75000 1.00000
I4 I 0.04269 0.98412 0.25000 1.00000
I5 I 0.81113 0.69750 0.97524 1.00000
I6 I 0.18887 0.30250 0.02476 1.00000
I7 I 0.68887 0.19750 0.02476 1.00000
I8 I 0.31113 0.80250 0.97524 1.00000
I9 I 0.18887 0.30250 0.47524 1.00000
I10 I 0.81113 0.69750 0.52476 1.00000
I11 I 0.31113 0.80250 0.52476 1.00000
I12 I 0.68887 0.19750 0.47524 1.00000
N1 N 0.46183 0.08510 0.25000 1.00000
N2 N 0.53817 0.91490 0.75000 1.00000
N3 N 0.03817 0.58510 0.75000 1.00000
N4 N 0.96183 0.41490 0.25000 1.00000
