KPr2(CN3)2
Alexandria ALEXAlex-ID: agm004576152 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_23_spg12
Pr2(CN2)3 K2CN2 PrN KN3
2022-06-23 08:00:16.207136
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576152).
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
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# CIF generated by HEAS from Alexandria entry agm004576152
data_agm004576152
_cell_length_a 6.48138
_cell_length_b 6.08526
_cell_length_c 6.42913
_cell_angle_alpha 110.16353
_cell_angle_beta 90.03666
_cell_angle_gamma 57.76351
_cell_volume 195.90428
_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
K1 K 0.50000 0.00000 0.50000 1.00000
Pr1 Pr 0.83014 0.33978 0.80122 1.00000
Pr2 Pr 0.16986 0.66022 0.19878 1.00000
C1 C 0.17105 0.65749 0.74192 1.00000
C2 C 0.82895 0.34251 0.25808 1.00000
N1 N 0.39083 0.56470 0.80427 1.00000
N2 N 0.95578 0.43523 0.19575 1.00000
N3 N 0.08425 0.83085 0.63297 1.00000
N4 N 0.04422 0.56477 0.80425 1.00000
N5 N 0.91575 0.16915 0.36703 1.00000
N6 N 0.60917 0.43530 0.19573 1.00000
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