TcClF3
Alexandria ALEXAlex-ID: agm003723005 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5200_spg63
TcCl4 TcF4
2022-04-15 20:11:55.426368
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003723005).
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 agm003723005
data_agm003723005
_cell_length_a 5.54399
_cell_length_b 5.53918
_cell_length_c 6.44173
_cell_angle_alpha 90.00079
_cell_angle_beta 89.99994
_cell_angle_gamma 75.94932
_cell_volume 191.90160
_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 0.77374 0.97653 0.55239 1.00000
Tc2 Tc 0.78685 0.98916 0.05239 1.00000
Cl1 Cl 0.04611 0.24833 0.05238 1.00000
Cl2 Cl 0.51448 0.71736 0.55240 1.00000
F1 F 0.99317 0.19587 0.55237 1.00000
F2 F 0.56744 0.76982 0.05238 1.00000
F3 F 0.59581 0.16765 0.80248 1.00000
F4 F 0.59582 0.16765 0.30229 1.00000
F5 F 0.96476 0.79803 0.30248 1.00000
F6 F 0.96476 0.79803 0.80229 1.00000
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