CuH3Au
Alexandria ALEXAlex-ID: agm007409562 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5384_spg14
Cu2Au5 CuH4 CuAu6
2024-02-09 12:14:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007409562).
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 agm007409562
data_agm007409562
_cell_length_a 7.41517
_cell_length_b 4.90891
_cell_length_c 5.85273
_cell_angle_alpha 75.97274
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 206.68891
_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 0.61008 0.84020 0.65711 1.00000
Cu2 Cu 0.38992 0.15980 0.34289 1.00000
Cu3 Cu 0.11008 0.15980 0.84289 1.00000
Cu4 Cu 0.88992 0.84020 0.15711 1.00000
H1 H 0.81004 0.90877 0.50264 1.00000
H2 H 0.18996 0.09123 0.49736 1.00000
H3 H 0.31004 0.09123 0.99736 1.00000
H4 H 0.68996 0.90877 0.00264 1.00000
H5 H 0.48637 0.83666 0.40015 1.00000
H6 H 0.51363 0.16334 0.59985 1.00000
H7 H 0.98637 0.16334 0.09985 1.00000
H8 H 0.01363 0.83666 0.90015 1.00000
H9 H 0.67250 0.49740 0.74852 1.00000
H10 H 0.32750 0.50260 0.25148 1.00000
H11 H 0.17250 0.50260 0.75148 1.00000
H12 H 0.82750 0.49740 0.24852 1.00000
Au1 Au 0.51450 0.69023 0.14512 1.00000
Au2 Au 0.48550 0.30977 0.85488 1.00000
Au3 Au 0.01450 0.30977 0.35488 1.00000
Au4 Au 0.98550 0.69023 0.64512 1.00000
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