Cu6OF11
Alexandria ALEXAlex-ID: agm005258568 · 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
AB6C11_3_spg1
Cu5O6 CuO2F CuF2
2023-05-07 19:38:57.152673
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258568).
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 agm005258568
data_agm005258568
_cell_length_a 4.66996
_cell_length_b 5.55267
_cell_length_c 7.97182
_cell_angle_alpha 86.98183
_cell_angle_beta 87.63691
_cell_angle_gamma 89.43235
_cell_volume 206.24659
_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 0.00373 0.00063 0.00043 1.00000
Cu2 Cu 0.52105 0.49699 0.98608 1.00000
Cu3 Cu 0.98385 0.34374 0.67280 1.00000
Cu4 Cu 0.51091 0.81763 0.67006 1.00000
Cu5 Cu 0.49175 0.16815 0.33593 1.00000
Cu6 Cu 0.99988 0.66399 0.33047 1.00000
O1 O 0.70214 0.53894 0.76683 1.00000
F1 F 0.20334 0.29218 0.91183 1.00000
F2 F 0.79724 0.04754 0.76543 1.00000
F3 F 0.30221 0.80030 0.89998 1.00000
F4 F 0.28985 0.13190 0.57484 1.00000
F5 F 0.18891 0.62548 0.56585 1.00000
F6 F 0.79414 0.37106 0.41996 1.00000
F7 F 0.69274 0.86727 0.43446 1.00000
F8 F 0.31085 0.46854 0.22481 1.00000
F9 F 0.69917 0.19651 0.10211 1.00000
F10 F 0.19826 0.96427 0.24005 1.00000
F11 F 0.80997 0.70488 0.09809 1.00000
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