Ce6H2N3O
Alexandria ALEXAlex-ID: agm006746151 · 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
AB2C3D6_1_spg12
Ce4N3O Ce CeH2
2024-04-07 02:10:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006746151).
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 agm006746151
data_agm006746151
_cell_length_a 6.10490
_cell_length_b 6.10490
_cell_length_c 6.22159
_cell_angle_alpha 80.54675
_cell_angle_beta 80.54675
_cell_angle_gamma 119.94173
_cell_volume 189.79980
_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 0.58563 0.91275 0.26207 1.00000
Ce2 Ce 0.75869 0.75869 0.74236 1.00000
Ce3 Ce 0.41437 0.08725 0.73793 1.00000
Ce4 Ce 0.91275 0.58563 0.26207 1.00000
Ce5 Ce 0.24131 0.24131 0.25764 1.00000
Ce6 Ce 0.08725 0.41437 0.73793 1.00000
H1 H 0.66750 0.33250 0.00000 1.00000
H2 H 0.33250 0.66750 0.00000 1.00000
N1 N 0.83576 0.16424 0.50000 1.00000
N2 N 0.16424 0.83576 0.50000 1.00000
N3 N 0.50000 0.50000 0.50000 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
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