UCuH3
Alexandria ALEXAlex-ID: agm007675076 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_58_spg167
Cu UH3
2024-10-15 10:50:50.117617
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007675076).
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 agm007675076
data_agm007675076
_cell_length_a 4.51819
_cell_length_b 5.00797
_cell_length_c 6.00341
_cell_angle_alpha 69.40297
_cell_angle_beta 72.57702
_cell_angle_gamma 54.79116
_cell_volume 103.06152
_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
U1 U 0.00000 0.00000 0.00000 1.00000
U2 U 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.72464 0.81894 0.65514 1.00000
Cu2 Cu 0.27536 0.18106 0.34486 1.00000
H1 H 0.07701 0.63291 0.80861 1.00000
H2 H 0.51242 0.11543 0.83157 1.00000
H3 H 0.43924 0.43842 0.17162 1.00000
H4 H 0.92299 0.36709 0.19139 1.00000
H5 H 0.48758 0.88457 0.16843 1.00000
H6 H 0.56076 0.56158 0.82838 1.00000
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