Pa4Si4Tc
Alexandria ALEXAlex-ID: agm003596397 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_217_spg87
Pa2Si2Tc Pa5Si4 PaSi2
2022-04-06 00:22:00.864357
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003596397).
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 agm003596397
data_agm003596397
_cell_length_a 5.71844
_cell_length_b 6.57374
_cell_length_c 6.57374
_cell_angle_alpha 79.09520
_cell_angle_beta 64.21816
_cell_angle_gamma 64.21816
_cell_volume 200.36816
_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 0.78115 0.63908 0.79862 1.00000
Pa2 Pa 0.21885 0.36092 0.20138 1.00000
Pa3 Pa 0.57977 0.20138 0.63908 1.00000
Pa4 Pa 0.42023 0.79862 0.36092 1.00000
Si1 Si 0.72252 0.36327 0.19169 1.00000
Si2 Si 0.27748 0.63673 0.80831 1.00000
Si3 Si 0.91421 0.80831 0.36327 1.00000
Si4 Si 0.08579 0.19169 0.63673 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
