Ta(PSe2)6
Alexandria ALEXAlex-ID: agm006111282 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_306_spg166
TaSe3 PSe Se
2023-08-26 09:30:53.769751
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111282).
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 agm006111282
data_agm006111282
_cell_length_a 10.42654
_cell_length_b 10.42669
_cell_length_c 10.42708
_cell_angle_alpha 46.54601
_cell_angle_beta 46.54820
_cell_angle_gamma 46.54645
_cell_volume 545.52698
_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
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
P1 P 0.25937 0.25934 0.53079 1.00000
P2 P 0.74067 0.46921 0.74065 1.00000
P3 P 0.46923 0.74066 0.74067 1.00000
P4 P 0.74063 0.74066 0.46921 1.00000
P5 P 0.25933 0.53079 0.25935 1.00000
P6 P 0.53077 0.25934 0.25933 1.00000
Se1 Se 0.62788 0.18246 0.63260 1.00000
Se2 Se 0.18246 0.63260 0.62788 1.00000
Se3 Se 0.63260 0.62788 0.18247 1.00000
Se4 Se 0.37212 0.81754 0.36740 1.00000
Se5 Se 0.81754 0.36740 0.37212 1.00000
Se6 Se 0.36740 0.37212 0.81753 1.00000
Se7 Se 0.10163 0.09929 0.64147 1.00000
Se8 Se 0.35855 0.89837 0.90073 1.00000
Se9 Se 0.90072 0.35855 0.89838 1.00000
Se10 Se 0.89837 0.90071 0.35853 1.00000
Se11 Se 0.64145 0.10163 0.09927 1.00000
Se12 Se 0.09928 0.64145 0.10162 1.00000
获取直接链接