PbNCl
Alexandria ALEXAlex-ID: agm005609948 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_11024_spg14
Pb(NCl)2 Pb
2023-06-19 12:12:26.596154
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005609948).
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 agm005609948
data_agm005609948
_cell_length_a 3.56701
_cell_length_b 11.75931
_cell_length_c 9.63919
_cell_angle_alpha 96.17996
_cell_angle_beta 89.99998
_cell_angle_gamma 89.99997
_cell_volume 401.97171
_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 0.75211 0.39786 0.39682 1.00000
Pb2 Pb 0.25211 0.10214 0.60318 1.00000
Pb3 Pb 0.24789 0.60214 0.60318 1.00000
Pb4 Pb 0.74789 0.89786 0.39682 1.00000
N1 N 0.46302 0.02467 0.95579 1.00000
N2 N 0.96302 0.47533 0.04421 1.00000
N3 N 0.53698 0.97533 0.04421 1.00000
N4 N 0.03698 0.52467 0.95579 1.00000
Cl1 Cl 0.73150 0.32781 0.65264 1.00000
Cl2 Cl 0.23151 0.17219 0.34736 1.00000
Cl3 Cl 0.26850 0.67219 0.34736 1.00000
Cl4 Cl 0.76849 0.82781 0.65264 1.00000
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