Pa(H2N)6
Alexandria ALEXAlex-ID: agm006114446 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_97_spg148
H3N Pa7N12 N2
2023-07-11 09:01:34.641721
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114446).
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 agm006114446
data_agm006114446
_cell_length_a 6.92984
_cell_length_b 6.92986
_cell_length_c 6.92989
_cell_angle_alpha 52.98311
_cell_angle_beta 52.98306
_cell_angle_gamma 52.98331
_cell_volume 196.61565
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
H1 H 0.44891 0.00227 0.35666 1.00000
H2 H 0.00227 0.35666 0.44892 1.00000
H3 H 0.35666 0.44892 0.00227 1.00000
H4 H 0.55109 0.99773 0.64334 1.00000
H5 H 0.99773 0.64334 0.55108 1.00000
H6 H 0.64334 0.55108 0.99773 1.00000
H7 H 0.13016 0.84840 0.42253 1.00000
H8 H 0.57746 0.86983 0.15160 1.00000
H9 H 0.15160 0.57746 0.86984 1.00000
H10 H 0.86984 0.15160 0.57747 1.00000
H11 H 0.42254 0.13017 0.84840 1.00000
H12 H 0.84840 0.42254 0.13016 1.00000
N1 N 0.96304 0.19627 0.60889 1.00000
N2 N 0.80373 0.39111 0.03696 1.00000
N3 N 0.39111 0.03697 0.80373 1.00000
N4 N 0.03696 0.80373 0.39111 1.00000
N5 N 0.19627 0.60889 0.96304 1.00000
N6 N 0.60889 0.96303 0.19627 1.00000
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