TcClF3
Alexandria ALEXAlex-ID: agm005803422 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1268_spg11
TcCl4 TcF4
2023-07-03 23:03:01.889800
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803422).
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 agm005803422
data_agm005803422
_cell_length_a 7.41347
_cell_length_b 8.09614
_cell_length_c 8.09598
_cell_angle_alpha 58.99502
_cell_angle_beta 63.96578
_cell_angle_gamma 63.96595
_cell_volume 359.66417
_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 0.63536 0.36521 0.86517 1.00000
Tc2 Tc 0.86464 0.13482 0.63480 1.00000
Tc3 Tc 0.36464 0.63479 0.13483 1.00000
Tc4 Tc 0.13536 0.86518 0.36520 1.00000
Cl1 Cl 0.25000 0.98130 0.01869 1.00000
Cl2 Cl 0.75000 0.01870 0.98131 1.00000
Cl3 Cl 0.25000 0.51870 0.48130 1.00000
Cl4 Cl 0.75000 0.48130 0.51870 1.00000
F1 F 0.49999 0.65704 0.84296 1.00000
F2 F 0.00000 0.15704 0.34295 1.00000
F3 F 0.50001 0.34296 0.15704 1.00000
F4 F 1.00000 0.84296 0.65705 1.00000
F5 F 0.88270 0.37583 0.87580 1.00000
F6 F 0.61730 0.12420 0.62417 1.00000
F7 F 0.11730 0.62417 0.12420 1.00000
F8 F 0.38270 0.87580 0.37583 1.00000
F9 F 0.37340 0.36916 0.86915 1.00000
F10 F 0.12659 0.13085 0.63084 1.00000
F11 F 0.62660 0.63084 0.13085 1.00000
F12 F 0.87341 0.86915 0.36916 1.00000
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