K5Ti2F12
Alexandria ALEXAlex-ID: agm005669406 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_354_spg1
K2TiF6 K3TiF6
2023-06-28 04:14:09.666442
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669406).
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 agm005669406
data_agm005669406
_cell_length_a 6.05998
_cell_length_b 7.85412
_cell_length_c 8.70041
_cell_angle_alpha 86.49067
_cell_angle_beta 89.64868
_cell_angle_gamma 58.82982
_cell_volume 353.49767
_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
K1 K 0.82048 0.31567 0.20316 1.00000
K2 K 0.49033 0.18729 0.50226 1.00000
K3 K 0.48677 0.90244 0.02221 1.00000
K4 K 0.59388 0.68810 0.49668 1.00000
K5 K 0.13341 0.70393 0.76794 1.00000
Ti1 Ti 0.04263 0.77798 0.26534 1.00000
Ti2 Ti 0.95471 0.24654 0.73748 1.00000
F1 F 0.71614 0.02646 0.21253 1.00000
F2 F 0.85793 0.28194 0.51831 1.00000
F3 F 0.16283 0.74150 0.05940 1.00000
F4 F 0.78992 0.09691 0.76967 1.00000
F5 F 0.86178 0.63395 0.23247 1.00000
F6 F 0.63521 0.49705 0.77115 1.00000
F7 F 0.35722 0.53207 0.33666 1.00000
F8 F 0.21401 0.92982 0.28913 1.00000
F9 F 0.11128 0.40162 0.68469 1.00000
F10 F 0.92590 0.81369 0.47655 1.00000
F11 F 0.05914 0.22653 0.94912 1.00000
F12 F 0.28641 0.99650 0.70523 1.00000
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