U3CuH6
Alexandria ALEXAlex-ID: agm007330155 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_1150_spg36
U Cu UH3
2024-02-09 01:14:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007330155).
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 agm007330155
data_agm007330155
_cell_length_a 5.45307
_cell_length_b 6.84384
_cell_length_c 6.15622
_cell_angle_alpha 72.78023
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 219.45184
_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 0.44830 0.22539 0.72665 1.00000
U2 U 0.94875 0.38189 0.20688 1.00000
U3 U 0.44863 0.06935 0.28141 1.00000
U4 U 0.94863 0.93065 0.71859 1.00000
U5 U 0.94830 0.77461 0.27335 1.00000
U6 U 0.44875 0.61811 0.79312 1.00000
Cu1 Cu 0.94875 0.43524 0.70498 1.00000
Cu2 Cu 0.44875 0.56476 0.29502 1.00000
H1 H 0.17136 0.17006 0.48404 1.00000
H2 H 0.72575 0.17026 0.48420 1.00000
H3 H 0.26682 0.32857 0.00252 1.00000
H4 H 0.69780 0.99945 0.99981 1.00000
H5 H 0.19821 0.49983 0.49934 1.00000
H6 H 0.63099 0.32832 0.00210 1.00000
H7 H 0.13099 0.67168 0.99790 1.00000
H8 H 0.69821 0.50017 0.50066 1.00000
H9 H 0.19780 0.00055 0.00019 1.00000
H10 H 0.76682 0.67143 0.99748 1.00000
H11 H 0.22575 0.82974 0.51580 1.00000
H12 H 0.67136 0.82994 0.51596 1.00000
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