ZrCuSi
Alexandria ALEXAlex-ID: agm003201630 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_27_spg139
ZrCuSi
2021-12-03 05:19:16.216590
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003201630).
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 agm003201630
data_agm003201630
_cell_length_a 7.21559
_cell_length_b 3.76443
_cell_length_c 3.76467
_cell_angle_alpha 89.98759
_cell_angle_beta 105.09950
_cell_angle_gamma 105.09591
_cell_volume 95.06970
_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
Si1 Si 0.24286 0.45919 0.69393 1.00000
Si2 Si 0.75519 0.21647 0.45076 1.00000
Zr1 Zr 0.34074 0.00853 0.24324 1.00000
Zr2 Zr 0.65732 0.66713 0.90144 1.00000
Cu1 Cu 0.99910 0.83782 0.57249 1.00000
Cu2 Cu 0.99910 0.33780 0.07247 1.00000
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