Pr2Ta3Si4
Alexandria ALEXAlex-ID: agm005679166 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_99_spg14
Pr3Si4 Ta5Si3 PrSi
2023-06-28 08:31:24.798591
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679166).
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 agm005679166
data_agm005679166
_cell_length_a 7.03619
_cell_length_b 7.15558
_cell_length_c 7.16572
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.83954
_cell_volume 341.45108
_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 0.56358 0.18458 0.33302 1.00000
Pr2 Pr 0.93642 0.81542 0.83302 1.00000
Pr3 Pr 0.43642 0.81542 0.66698 1.00000
Pr4 Pr 0.06358 0.18458 0.16698 1.00000
Ta1 Ta 0.00000 0.50000 0.50000 1.00000
Ta2 Ta 0.50000 0.50000 0.00000 1.00000
Ta3 Ta 0.74852 0.26063 0.82684 1.00000
Ta4 Ta 0.75148 0.73937 0.32684 1.00000
Ta5 Ta 0.25148 0.73937 0.17316 1.00000
Ta6 Ta 0.24852 0.26063 0.67316 1.00000
Si1 Si 0.87435 0.09007 0.54207 1.00000
Si2 Si 0.62565 0.90993 0.04207 1.00000
Si3 Si 0.12565 0.90993 0.45793 1.00000
Si4 Si 0.37435 0.09007 0.95793 1.00000
Si5 Si 0.87179 0.49700 0.12628 1.00000
Si6 Si 0.62821 0.50300 0.62628 1.00000
Si7 Si 0.12821 0.50300 0.87372 1.00000
Si8 Si 0.37179 0.49700 0.37372 1.00000
获取直接链接