TcH2F6
Alexandria ALEXAlex-ID: agm005685293 · 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
AB2C6_850_spg15
HF TcF4
2023-07-07 07:45:51.685312
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685293).
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 agm005685293
data_agm005685293
_cell_length_a 4.42072
_cell_length_b 7.31673
_cell_length_c 7.31673
_cell_angle_alpha 78.02588
_cell_angle_beta 82.04670
_cell_angle_gamma 82.04670
_cell_volume 227.81162
_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
Tc1 Tc 0.25000 0.07496 0.92504 1.00000
Tc2 Tc 0.75000 0.92504 0.07496 1.00000
H1 H 0.16166 0.64506 0.61946 1.00000
H2 H 0.33834 0.38054 0.35494 1.00000
H3 H 0.83834 0.35494 0.38054 1.00000
H4 H 0.66166 0.61946 0.64506 1.00000
F1 F 0.36192 0.69308 0.57291 1.00000
F2 F 0.13808 0.42709 0.30692 1.00000
F3 F 0.63808 0.30692 0.42709 1.00000
F4 F 0.86192 0.57291 0.69308 1.00000
F5 F 0.87268 0.87833 0.31532 1.00000
F6 F 0.62732 0.68468 0.12167 1.00000
F7 F 0.12732 0.12167 0.68468 1.00000
F8 F 0.37268 0.31532 0.87833 1.00000
F9 F 0.14012 0.80137 0.96037 1.00000
F10 F 0.35988 0.03963 0.19863 1.00000
F11 F 0.85988 0.19863 0.03963 1.00000
F12 F 0.64012 0.96037 0.80137 1.00000
获取直接链接