ThCu2F6
Alexandria ALEXAlex-ID: agm097212475 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2255_spg12
Cu7F12 Cu ThF4
2025-04-06 22:52:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097212475).
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
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# CIF generated by HEAS from Alexandria entry agm097212475
data_agm097212475
_cell_length_a 4.62606
_cell_length_b 4.62715
_cell_length_c 8.85041
_cell_angle_alpha 100.83559
_cell_angle_beta 100.28858
_cell_angle_gamma 90.18387
_cell_volume 182.94484
_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
Th1 Th 0.58619 0.41192 0.25003 1.00000
Cu1 Cu 0.10564 0.34170 0.74979 1.00000
Cu2 Cu 0.65962 0.89594 0.75046 1.00000
F1 F 0.50631 0.29334 0.00300 1.00000
F2 F 0.70435 0.49537 0.49685 1.00000
F3 F 0.08662 0.41525 0.24953 1.00000
F4 F 0.93551 0.67033 0.85528 1.00000
F5 F 0.58266 0.91145 0.25032 1.00000
F6 F 0.33311 0.06470 0.64474 1.00000
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