Cu2As2H5
Alexandria ALEXAlex-ID: agm007115170 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_891_spg12
AsH9 AsH Cu
2024-01-03 18:34:06.193356
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007115170).
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 agm007115170
data_agm007115170
_cell_length_a 8.55687
_cell_length_b 4.10665
_cell_length_c 4.70516
_cell_angle_alpha 115.78384
_cell_angle_beta 76.83626
_cell_angle_gamma 118.71731
_cell_volume 130.53021
_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
H1 H 0.44436 0.88906 0.44445 1.00000
H2 H 0.83270 0.44886 0.78964 1.00000
H3 H 0.10275 0.10461 0.56020 1.00000
H4 H 0.78632 0.67310 0.32856 1.00000
H5 H 0.05610 0.32868 0.09914 1.00000
As1 As 0.21224 0.36609 0.86072 1.00000
As2 As 0.67665 0.41168 0.02823 1.00000
Cu1 Cu 0.37409 0.00349 0.81191 1.00000
Cu2 Cu 0.51480 0.77442 0.07714 1.00000
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