CuH3Au
Alexandria ALEXAlex-ID: agm007419367 · 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_10252_spg2
Cu2Au5 CuH4 CuAu6
2024-02-08 22:28:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007419367).
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 agm007419367
data_agm007419367
_cell_length_a 4.89175
_cell_length_b 5.92394
_cell_length_c 9.04959
_cell_angle_alpha 90.06485
_cell_angle_beta 118.59827
_cell_angle_gamma 94.65778
_cell_volume 229.24825
_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
Cu1 Cu 0.17597 0.25886 0.85428 1.00000
Cu2 Cu 0.82403 0.74114 0.14572 1.00000
Cu3 Cu 0.77340 0.29988 0.16508 1.00000
Cu4 Cu 0.22660 0.70012 0.83492 1.00000
H1 H 0.78991 0.23047 0.81686 1.00000
H2 H 0.21009 0.76953 0.18314 1.00000
H3 H 0.37873 0.23406 0.07328 1.00000
H4 H 0.62127 0.76594 0.92672 1.00000
H5 H 0.27229 0.43597 0.72917 1.00000
H6 H 0.72771 0.56403 0.27083 1.00000
H7 H 0.82579 0.00633 0.22594 1.00000
H8 H 0.17421 0.99367 0.77406 1.00000
H9 H 0.82221 0.64306 0.70175 1.00000
H10 H 0.17779 0.35694 0.29825 1.00000
H11 H 0.37401 0.82513 0.48513 1.00000
H12 H 0.62599 0.17487 0.51487 1.00000
Au1 Au 0.69479 0.48265 0.85772 1.00000
Au2 Au 0.30521 0.51735 0.14228 1.00000
Au3 Au 0.23641 0.07685 0.36954 1.00000
Au4 Au 0.76359 0.92315 0.63046 1.00000
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