Ce(ThH)2
Alexandria ALEXAlex-ID: agm005890569 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_104_spg194
CeThH4 CeTh3
2023-07-09 21:03:49.307160
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890569).
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 agm005890569
data_agm005890569
_cell_length_a 3.52854
_cell_length_b 3.52854
_cell_length_c 18.13461
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 195.53665
_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 0.33333 0.66667 0.25000 1.00000
Ce2 Ce 0.66667 0.33333 0.75000 1.00000
Th1 Th 0.33333 0.66667 0.58228 1.00000
Th2 Th 0.66667 0.33333 0.08228 1.00000
Th3 Th 0.66667 0.33333 0.41772 1.00000
Th4 Th 0.33333 0.66667 0.91772 1.00000
H1 H 1.00000 1.00000 0.17012 1.00000
H2 H 1.00000 1.00000 0.67012 1.00000
H3 H 0.00000 0.00000 0.82988 1.00000
H4 H 0.00000 0.00000 0.32988 1.00000
获取直接链接