Th5Sn4
Alexandria ALEXAlex-ID: agm005227983 · 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
A4B5_11_spg62
Th5Sn4
2024-10-08 22:47:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227983).
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 agm005227983
data_agm005227983
_cell_length_a 8.30780
_cell_length_b 8.42035
_cell_length_c 15.83778
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1107.92578
_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
Th1 Th 0.36956 0.83505 0.87678 1.00000
Th2 Th 0.86956 0.66495 0.62322 1.00000
Th3 Th 0.63044 0.16495 0.37678 1.00000
Th4 Th 0.13044 0.33505 0.12322 1.00000
Th5 Th 0.63044 0.16495 0.12322 1.00000
Th6 Th 0.13044 0.33505 0.37678 1.00000
Th7 Th 0.36956 0.83505 0.62322 1.00000
Th8 Th 0.86956 0.66495 0.87678 1.00000
Th9 Th 0.51790 0.31890 0.90085 1.00000
Th10 Th 0.01790 0.18110 0.59915 1.00000
Th11 Th 0.48210 0.68110 0.40085 1.00000
Th12 Th 0.98210 0.81890 0.09915 1.00000
Th13 Th 0.48210 0.68110 0.09915 1.00000
Th14 Th 0.98210 0.81890 0.40085 1.00000
Th15 Th 0.51790 0.31890 0.59915 1.00000
Th16 Th 0.01790 0.18110 0.90085 1.00000
Th17 Th 0.18861 0.49901 0.75000 1.00000
Th18 Th 0.68861 0.00099 0.75000 1.00000
Th19 Th 0.81139 0.50099 0.25000 1.00000
Th20 Th 0.31139 0.99901 0.25000 1.00000
Sn1 Sn 0.29092 0.03285 0.04167 1.00000
Sn2 Sn 0.79092 0.46715 0.45833 1.00000
Sn3 Sn 0.70908 0.96715 0.54167 1.00000
Sn4 Sn 0.20908 0.53285 0.95833 1.00000
Sn5 Sn 0.70908 0.96715 0.95833 1.00000
Sn6 Sn 0.20908 0.53285 0.54167 1.00000
Sn7 Sn 0.29092 0.03285 0.45833 1.00000
Sn8 Sn 0.79092 0.46715 0.04167 1.00000
Sn9 Sn 0.56419 0.60962 0.75000 1.00000
Sn10 Sn 0.06419 0.89038 0.75000 1.00000
Sn11 Sn 0.43581 0.39038 0.25000 1.00000
Sn12 Sn 0.93581 0.10962 0.25000 1.00000
Sn13 Sn 0.31917 0.14290 0.75000 1.00000
Sn14 Sn 0.81917 0.35710 0.75000 1.00000
Sn15 Sn 0.68083 0.85710 0.25000 1.00000
Sn16 Sn 0.18083 0.64290 0.25000 1.00000
