UCu2H6Pb
Alexandria ALEXAlex-ID: agm007731301 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_675_spg15
U4H15 Pb Cu H6Pb
2024-10-21 23:33:14.880362
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007731301).
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 agm007731301
data_agm007731301
_cell_length_a 6.24590
_cell_length_b 6.24590
_cell_length_c 6.07449
_cell_angle_alpha 79.38596
_cell_angle_beta 79.38596
_cell_angle_gamma 111.23292
_cell_volume 208.80742
_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 0.86520 0.13480 0.75000 1.00000
U2 U 0.13480 0.86520 0.25000 1.00000
Cu1 Cu 0.03394 0.35942 0.16165 1.00000
Cu2 Cu 0.64058 0.96606 0.33835 1.00000
Cu3 Cu 0.96606 0.64058 0.83835 1.00000
Cu4 Cu 0.35942 0.03394 0.66165 1.00000
H1 H 0.44609 0.08046 0.89106 1.00000
H2 H 0.91954 0.55391 0.60894 1.00000
H3 H 0.55391 0.91954 0.10894 1.00000
H4 H 0.08046 0.44609 0.39106 1.00000
H5 H 0.06844 0.15532 0.03273 1.00000
H6 H 0.84468 0.93156 0.46727 1.00000
H7 H 0.93156 0.84468 0.96727 1.00000
H8 H 0.15532 0.06844 0.53273 1.00000
H9 H 0.65788 0.17708 0.49716 1.00000
H10 H 0.82292 0.34212 0.00284 1.00000
H11 H 0.34212 0.82292 0.50284 1.00000
H12 H 0.17708 0.65788 0.99716 1.00000
Pb1 Pb 0.45517 0.54483 0.75000 1.00000
Pb2 Pb 0.54483 0.45517 0.25000 1.00000
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