UZn3(TeCl3)2
Alexandria ALEXAlex-ID: agm071503755 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_648_spg212
UCl4 ZnTe ZnCl2
2024-09-09 20:01:47.474190
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071503755).
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 agm071503755
data_agm071503755
_cell_length_a 12.04879
_cell_length_b 12.04879
_cell_length_c 12.04879
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1749.16244
_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
U1 U 0.62500 0.62500 0.62500 1.00000
U2 U 0.87500 0.37500 0.12500 1.00000
U3 U 0.37500 0.12500 0.87500 1.00000
U4 U 0.12500 0.87500 0.37500 1.00000
Zn1 Zn 0.62500 0.08558 0.16442 1.00000
Zn2 Zn 0.87500 0.91442 0.66442 1.00000
Zn3 Zn 0.37500 0.58558 0.33558 1.00000
Zn4 Zn 0.12500 0.41442 0.83558 1.00000
Zn5 Zn 0.16442 0.62500 0.08558 1.00000
Zn6 Zn 0.66442 0.87500 0.91442 1.00000
Zn7 Zn 0.33558 0.37500 0.58558 1.00000
Zn8 Zn 0.83558 0.12500 0.41442 1.00000
Zn9 Zn 0.08558 0.16442 0.62500 1.00000
Zn10 Zn 0.91442 0.66442 0.87500 1.00000
Zn11 Zn 0.58558 0.33558 0.37500 1.00000
Zn12 Zn 0.41442 0.83558 0.12500 1.00000
Te1 Te 0.37375 0.37375 0.37375 1.00000
Te2 Te 0.12625 0.62625 0.87375 1.00000
Te3 Te 0.62625 0.87375 0.12625 1.00000
Te4 Te 0.87375 0.12625 0.62625 1.00000
Te5 Te 0.62375 0.12375 0.37625 1.00000
Te6 Te 0.87625 0.87625 0.87625 1.00000
Te7 Te 0.12375 0.37625 0.62375 1.00000
Te8 Te 0.37625 0.62375 0.12375 1.00000
Cl1 Cl 0.51951 0.68433 0.44104 1.00000
Cl2 Cl 0.98049 0.31567 0.94104 1.00000
Cl3 Cl 0.48049 0.18433 0.05896 1.00000
Cl4 Cl 0.01951 0.81567 0.55896 1.00000
Cl5 Cl 0.44104 0.51951 0.68433 1.00000
Cl6 Cl 0.94104 0.98049 0.31567 1.00000
Cl7 Cl 0.05896 0.48049 0.18433 1.00000
Cl8 Cl 0.55896 0.01951 0.81567 1.00000
Cl9 Cl 0.68433 0.44104 0.51951 1.00000
Cl10 Cl 0.31567 0.94104 0.98049 1.00000
Cl11 Cl 0.18433 0.05896 0.48049 1.00000
Cl12 Cl 0.81567 0.55896 0.01951 1.00000
Cl13 Cl 0.93433 0.26951 0.30896 1.00000
Cl14 Cl 0.56567 0.73049 0.80896 1.00000
Cl15 Cl 0.43433 0.23049 0.69104 1.00000
Cl16 Cl 0.06567 0.76951 0.19104 1.00000
Cl17 Cl 0.76951 0.19104 0.06567 1.00000
Cl18 Cl 0.23049 0.69104 0.43433 1.00000
Cl19 Cl 0.73049 0.80896 0.56567 1.00000
Cl20 Cl 0.26951 0.30896 0.93433 1.00000
Cl21 Cl 0.69104 0.43433 0.23049 1.00000
Cl22 Cl 0.19104 0.06567 0.76951 1.00000
Cl23 Cl 0.30896 0.93433 0.26951 1.00000
Cl24 Cl 0.80896 0.56567 0.73049 1.00000
