Pa5Cu2Si5
Alexandria ALEXAlex-ID: agm005660193 · 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
A2B5C5_19_spg12
Pa3(CuSi2)2 PaCuSi Pa3Si2
2023-06-19 07:39:45.716914
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005660193).
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 agm005660193
data_agm005660193
_cell_length_a 4.00390
_cell_length_b 7.40231
_cell_length_c 8.65323
_cell_angle_alpha 91.21447
_cell_angle_beta 76.62325
_cell_angle_gamma 74.30900
_cell_volume 239.24657
_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
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Pa2 Pa 0.40769 0.28166 0.90295 1.00000
Pa3 Pa 0.32450 0.04305 0.30794 1.00000
Pa4 Pa 0.67550 0.95695 0.69206 1.00000
Pa5 Pa 0.59231 0.71834 0.09705 1.00000
Cu1 Cu 0.84585 0.53972 0.76858 1.00000
Cu2 Cu 0.15415 0.46028 0.23142 1.00000
Si1 Si 0.93241 0.76066 0.37453 1.00000
Si2 Si 0.23684 0.69573 0.83058 1.00000
Si3 Si 0.76316 0.30427 0.16942 1.00000
Si4 Si 0.06759 0.23934 0.62547 1.00000
Si5 Si 0.00000 0.00000 0.00000 1.00000
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