Cu2As2H5
Alexandria ALEXAlex-ID: agm007180910 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1530_spg1
AsH9 AsH Cu
2024-01-27 16:39:22.701519
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007180910).
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 agm007180910
data_agm007180910
_cell_length_a 2.71175
_cell_length_b 10.42322
_cell_length_c 4.43908
_cell_angle_alpha 94.52434
_cell_angle_beta 72.34862
_cell_angle_gamma 96.30175
_cell_volume 118.70379
_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 0.28177 0.59132 0.75507 1.00000
H2 H 0.91723 0.44097 0.18755 1.00000
H3 H 0.20150 0.27271 0.47430 1.00000
H4 H 0.38987 0.58632 0.56921 1.00000
H5 H 0.19722 0.97530 0.26672 1.00000
As1 As 0.01626 0.18562 0.77247 1.00000
As2 As 0.15524 0.82721 0.22377 1.00000
Cu1 Cu 0.40559 0.76576 0.67239 1.00000
Cu2 Cu 0.43531 0.35480 0.07852 1.00000
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