TaCu4
Alexandria ALEXAlex-ID: agm005408301 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4_32_spg166
Cu Ta
2023-03-17 13:44:39.633077
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005408301).
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 agm005408301
data_agm005408301
_cell_length_a 10.69862
_cell_length_b 10.69862
_cell_length_c 10.69862
_cell_angle_alpha 14.65159
_cell_angle_beta 14.65159
_cell_angle_gamma 14.65159
_cell_volume 68.21982
_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 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.90594 0.90594 0.90594 1.00000
Cu2 Cu 0.30220 0.30220 0.30220 1.00000
Cu3 Cu 0.69780 0.69780 0.69780 1.00000
Cu4 Cu 0.09406 0.09406 0.09406 1.00000
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