Ca(H3N2)2
Alexandria ALEXAlex-ID: agm003661918 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_24_spg121
Ca(H2N)2 CaN6 H3N
2022-04-08 11:10:29.271979
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661918).
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 agm003661918
data_agm003661918
_cell_length_a 4.81130
_cell_length_b 4.81130
_cell_length_c 4.81130
_cell_angle_alpha 97.39563
_cell_angle_beta 115.82603
_cell_angle_gamma 115.82603
_cell_volume 82.97306
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
H1 H 1.00000 0.89548 0.48804 1.00000
H2 H 1.00000 0.48804 0.89548 1.00000
H3 H 0.59256 0.10452 0.10452 1.00000
H4 H 0.50000 0.00000 0.50000 1.00000
H5 H 0.40744 0.51196 0.51196 1.00000
H6 H 0.50000 0.50000 0.00000 1.00000
N1 N 0.00000 0.11414 0.54781 1.00000
N2 N 0.56633 0.45219 0.45219 1.00000
N3 N 0.00000 0.54781 0.11414 1.00000
N4 N 0.43367 0.88586 0.88586 1.00000
获取直接链接