CuC
Alexandria ALEXAlex-ID: agm004449335 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2558_spg19
C Cu
2022-05-29 16:04:50.956484
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004449335).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004449335
data_agm004449335
_cell_length_a 6.37857
_cell_length_b 3.95690
_cell_length_c 7.38424
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 186.37352
_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 0.75184 0.80588 0.49072 1.00000
Cu2 Cu 0.25184 0.69412 0.50928 1.00000
Cu3 Cu 0.24816 0.30588 0.00928 1.00000
Cu4 Cu 0.74816 0.19412 0.99072 1.00000
Cu5 Cu 0.37396 0.19770 0.33765 1.00000
Cu6 Cu 0.87396 0.30230 0.66235 1.00000
Cu7 Cu 0.62604 0.69770 0.16235 1.00000
Cu8 Cu 0.12604 0.80230 0.83765 1.00000
C1 C 0.25523 0.16548 0.59446 1.00000
C2 C 0.75523 0.33452 0.40554 1.00000
C3 C 0.74477 0.66548 0.90554 1.00000
C4 C 0.24477 0.83452 0.09446 1.00000
C5 C 0.28341 0.64958 0.23598 1.00000
C6 C 0.78341 0.85042 0.76402 1.00000
C7 C 0.71659 0.14958 0.26402 1.00000
C8 C 0.21659 0.35042 0.73598 1.00000
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