Ce3(H3N)2
Alexandria ALEXAlex-ID: agm071245061 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C6_796_spg212
CeHN CeH3 H3N
2024-08-06 21:55:41.504183
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071245061).
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 agm071245061
data_agm071245061
_cell_length_a 8.85244
_cell_length_b 8.85244
_cell_length_c 8.85244
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 693.72872
_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
Ce1 Ce 0.62500 0.20094 0.04906 1.00000
Ce2 Ce 0.87500 0.79906 0.54906 1.00000
Ce3 Ce 0.37500 0.70094 0.45094 1.00000
Ce4 Ce 0.12500 0.29906 0.95094 1.00000
Ce5 Ce 0.04906 0.62500 0.20094 1.00000
Ce6 Ce 0.54906 0.87500 0.79906 1.00000
Ce7 Ce 0.45094 0.37500 0.70094 1.00000
Ce8 Ce 0.95094 0.12500 0.29906 1.00000
Ce9 Ce 0.20094 0.04906 0.62500 1.00000
Ce10 Ce 0.79906 0.54906 0.87500 1.00000
Ce11 Ce 0.70094 0.45094 0.37500 1.00000
Ce12 Ce 0.29906 0.95094 0.12500 1.00000
H1 H 0.70157 0.40470 0.66067 1.00000
H2 H 0.79843 0.59530 0.16067 1.00000
H3 H 0.29843 0.90470 0.83933 1.00000
H4 H 0.20157 0.09530 0.33933 1.00000
H5 H 0.66067 0.70157 0.40470 1.00000
H6 H 0.16067 0.79843 0.59530 1.00000
H7 H 0.83933 0.29843 0.90470 1.00000
H8 H 0.33933 0.20157 0.09530 1.00000
H9 H 0.40470 0.66067 0.70157 1.00000
H10 H 0.59530 0.16067 0.79843 1.00000
H11 H 0.90470 0.83933 0.29843 1.00000
H12 H 0.09530 0.33933 0.20157 1.00000
H13 H 0.65470 0.45157 0.08933 1.00000
H14 H 0.84530 0.54843 0.58933 1.00000
H15 H 0.15470 0.04843 0.91067 1.00000
H16 H 0.34530 0.95157 0.41067 1.00000
H17 H 0.95157 0.41067 0.34530 1.00000
H18 H 0.04843 0.91067 0.15470 1.00000
H19 H 0.54843 0.58933 0.84530 1.00000
H20 H 0.45157 0.08933 0.65470 1.00000
H21 H 0.91067 0.15470 0.04843 1.00000
H22 H 0.41067 0.34530 0.95157 1.00000
H23 H 0.08933 0.65470 0.45157 1.00000
H24 H 0.58933 0.84530 0.54843 1.00000
N1 N 0.77488 0.77488 0.77488 1.00000
N2 N 0.72512 0.22512 0.27488 1.00000
N3 N 0.22512 0.27488 0.72512 1.00000
N4 N 0.27488 0.72512 0.22512 1.00000
N5 N 0.02488 0.52488 0.97512 1.00000
N6 N 0.47512 0.47512 0.47512 1.00000
N7 N 0.52488 0.97512 0.02488 1.00000
N8 N 0.97512 0.02488 0.52488 1.00000
