Cu5(AsH)2
Alexandria ALEXAlex-ID: agm073033809 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_2231_spg72
AsH Cu
2024-10-28 21:48:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033809).
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 agm073033809
data_agm073033809
_cell_length_a 7.23097
_cell_length_b 7.23097
_cell_length_c 7.23097
_cell_angle_alpha 137.24320
_cell_angle_beta 122.14402
_cell_angle_gamma 74.55631
_cell_volume 212.18530
_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 0.27423 0.52423 0.25000 1.00000
Cu2 Cu 0.72577 0.47577 0.75000 1.00000
Cu3 Cu 0.72577 0.97577 0.25000 1.00000
Cu4 Cu 0.27423 0.02423 0.75000 1.00000
Cu5 Cu 0.09454 0.38016 0.71438 1.00000
Cu6 Cu 0.90546 0.61984 0.28562 1.00000
Cu7 Cu 0.33422 0.11984 0.21438 1.00000
Cu8 Cu 0.66578 0.88016 0.78562 1.00000
Cu9 Cu 0.50000 0.75000 0.25000 1.00000
Cu10 Cu 0.50000 0.25000 0.75000 1.00000
As1 As 0.25668 0.60726 0.64942 1.00000
As2 As 0.74332 0.39274 0.35058 1.00000
As3 As 0.04216 0.89274 0.14942 1.00000
As4 As 0.95784 0.10726 0.85058 1.00000
H1 H 0.42683 0.88767 0.53916 1.00000
H2 H 0.57317 0.11233 0.46084 1.00000
H3 H 0.65149 0.61233 0.03916 1.00000
H4 H 0.34851 0.38767 0.96084 1.00000
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