PrCuSi2
Alexandria ALEXAlex-ID: agm005693752 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9020_spg62
Pr2CuSi3 Pr(CuSi)2 Si
2023-07-13 13:11:37.562720
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693752).
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 agm005693752
data_agm005693752
_cell_length_a 4.08845
_cell_length_b 10.55472
_cell_length_c 13.67751
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 590.21742
_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
Pr1 Pr 0.75000 0.47820 0.70070 1.00000
Pr2 Pr 0.25000 0.97820 0.79930 1.00000
Pr3 Pr 0.25000 0.52180 0.29930 1.00000
Pr4 Pr 0.75000 0.02180 0.20070 1.00000
Pr5 Pr 0.75000 0.25257 0.94898 1.00000
Pr6 Pr 0.25000 0.75257 0.55102 1.00000
Pr7 Pr 0.25000 0.74743 0.05102 1.00000
Pr8 Pr 0.75000 0.24743 0.44898 1.00000
Cu1 Cu 0.75000 0.54867 0.94802 1.00000
Cu2 Cu 0.25000 0.04867 0.55198 1.00000
Cu3 Cu 0.25000 0.45133 0.05198 1.00000
Cu4 Cu 0.75000 0.95133 0.44802 1.00000
Cu5 Cu 0.75000 0.31483 0.20241 1.00000
Cu6 Cu 0.25000 0.81483 0.29759 1.00000
Cu7 Cu 0.25000 0.68517 0.79759 1.00000
Cu8 Cu 0.75000 0.18517 0.70241 1.00000
Si1 Si 0.75000 0.96035 0.96763 1.00000
Si2 Si 0.25000 0.46035 0.53237 1.00000
Si3 Si 0.25000 0.03965 0.03237 1.00000
Si4 Si 0.75000 0.53965 0.46763 1.00000
Si5 Si 0.75000 0.76158 0.88572 1.00000
Si6 Si 0.25000 0.26158 0.61428 1.00000
Si7 Si 0.25000 0.23842 0.11428 1.00000
Si8 Si 0.75000 0.73842 0.38572 1.00000
Si9 Si 0.75000 0.77228 0.71221 1.00000
Si10 Si 0.25000 0.27228 0.78779 1.00000
Si11 Si 0.25000 0.22772 0.28779 1.00000
Si12 Si 0.75000 0.72772 0.21221 1.00000
Si13 Si 0.75000 0.97345 0.62678 1.00000
Si14 Si 0.25000 0.47345 0.87322 1.00000
Si15 Si 0.25000 0.02655 0.37322 1.00000
Si16 Si 0.75000 0.52655 0.12678 1.00000
