TaCu2
Alexandria ALEXAlex-ID: agm005482210 · 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
AB2_2549_spg8
Cu Ta
2023-03-20 17:06:19.375331
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005482210).
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 agm005482210
data_agm005482210
_cell_length_a 5.55715
_cell_length_b 5.55715
_cell_length_c 5.82294
_cell_angle_alpha 74.50116
_cell_angle_beta 74.50116
_cell_angle_gamma 30.12147
_cell_volume 86.71768
_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
Ta1 Ta 0.03231 0.03231 0.45544 1.00000
Ta2 Ta 0.69149 0.69149 0.09744 1.00000
Cu1 Cu 0.01427 0.01427 0.94163 1.00000
Cu2 Cu 0.70671 0.70671 0.61620 1.00000
Cu3 Cu 0.36020 0.36020 0.28043 1.00000
Cu4 Cu 0.36168 0.36168 0.77553 1.00000
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