Pb(C2N3)2
Alexandria ALEXAlex-ID: agm006233159 · 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
AB4C6_142_spg62
PbCN2 N2 C
2024-05-01 19:28:16.202850
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233159).
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 agm006233159
data_agm006233159
_cell_length_a 3.99271
_cell_length_b 12.80290
_cell_length_c 13.78478
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 704.65419
_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 0.75000 0.61810 0.22299 1.00000
Pb2 Pb 0.25000 0.11810 0.27701 1.00000
Pb3 Pb 0.25000 0.38190 0.77701 1.00000
Pb4 Pb 0.75000 0.88190 0.72299 1.00000
C1 C 0.75000 0.38068 0.01132 1.00000
C2 C 0.25000 0.88068 0.48868 1.00000
C3 C 0.25000 0.61932 0.98868 1.00000
C4 C 0.75000 0.11932 0.51132 1.00000
C5 C 0.75000 0.31190 0.16646 1.00000
C6 C 0.25000 0.81190 0.33354 1.00000
C7 C 0.25000 0.68810 0.83354 1.00000
C8 C 0.75000 0.18810 0.66646 1.00000
C9 C 0.75000 0.93426 0.15555 1.00000
C10 C 0.25000 0.43426 0.34445 1.00000
C11 C 0.25000 0.06574 0.84445 1.00000
C12 C 0.75000 0.56574 0.65555 1.00000
C13 C 0.75000 0.87224 0.99788 1.00000
C14 C 0.25000 0.37224 0.50212 1.00000
C15 C 0.25000 0.12776 0.00212 1.00000
C16 C 0.75000 0.62776 0.49788 1.00000
N1 N 0.75000 0.38499 0.92560 1.00000
N2 N 0.25000 0.88499 0.57440 1.00000
N3 N 0.25000 0.61501 0.07440 1.00000
N4 N 0.75000 0.11501 0.42560 1.00000
N5 N 0.75000 0.38713 0.10506 1.00000
N6 N 0.25000 0.88713 0.39494 1.00000
N7 N 0.25000 0.61287 0.89494 1.00000
N8 N 0.75000 0.11287 0.60506 1.00000
N9 N 0.75000 0.24980 0.23055 1.00000
N10 N 0.25000 0.74980 0.26945 1.00000
N11 N 0.25000 0.75020 0.76945 1.00000
N12 N 0.75000 0.25020 0.73055 1.00000
N13 N 0.75000 0.99380 0.22190 1.00000
N14 N 0.25000 0.49380 0.27810 1.00000
N15 N 0.25000 0.00620 0.77810 1.00000
N16 N 0.75000 0.50620 0.72190 1.00000
N17 N 0.75000 0.86209 0.09152 1.00000
N18 N 0.25000 0.36209 0.40848 1.00000
N19 N 0.25000 0.13791 0.90848 1.00000
N20 N 0.75000 0.63791 0.59152 1.00000
N21 N 0.75000 0.87134 0.91242 1.00000
N22 N 0.25000 0.37134 0.58758 1.00000
N23 N 0.25000 0.12866 0.08758 1.00000
N24 N 0.75000 0.62866 0.41242 1.00000
