Th2SiNi2
Alexandria ALEXAlex-ID: agm002317455 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_18_spg15
ThSiNi ThNi
2018-10-20 13:22:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002317455).
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 agm002317455
data_agm002317455
_cell_length_a 5.53030
_cell_length_b 5.53030
_cell_length_c 7.52918
_cell_angle_alpha 78.82041
_cell_angle_beta 78.81983
_cell_angle_gamma 59.59793
_cell_volume 193.58954
_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
Ni1 Ni 0.75209 0.50342 0.99961 1.00000
Ni2 Ni 0.49658 0.24790 0.50039 1.00000
Ni3 Ni 0.24791 0.49658 0.00039 1.00000
Ni4 Ni 0.50342 0.75209 0.49961 1.00000
Si1 Si 0.64017 0.35983 0.75000 1.00000
Si2 Si 0.35983 0.64017 0.25000 1.00000
Th1 Th 0.72549 0.97824 0.15215 1.00000
Th2 Th 0.02175 0.27452 0.34784 1.00000
Th3 Th 0.27451 0.02176 0.84785 1.00000
Th4 Th 0.97825 0.72548 0.65216 1.00000
获取直接链接