KTi2F11
Alexandria ALEXAlex-ID: agm005728366 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C11_1_spg72
KTiF5 KF8 TiF4
2023-07-02 01:32:49.095436
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005728366).
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 agm005728366
data_agm005728366
_cell_length_a 8.65060
_cell_length_b 8.74624
_cell_length_c 8.74624
_cell_angle_alpha 75.08363
_cell_angle_beta 60.36109
_cell_angle_gamma 60.36108
_cell_volume 499.83352
_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 0.75000 0.75000 0.75000 1.00000
K2 K 0.25000 0.25000 0.25000 1.00000
Ti1 Ti 0.61726 0.68225 0.31775 1.00000
Ti2 Ti 0.38274 0.31775 0.68225 1.00000
Ti3 Ti 0.88274 0.18225 0.81775 1.00000
Ti4 Ti 0.11726 0.81775 0.18225 1.00000
F1 F 0.62669 0.71781 0.51347 1.00000
F2 F 0.37331 0.28219 0.48653 1.00000
F3 F 0.14204 0.51347 0.71781 1.00000
F4 F 0.87331 0.98653 0.78219 1.00000
F5 F 0.85796 0.48653 0.28219 1.00000
F6 F 0.12669 0.01347 0.21781 1.00000
F7 F 0.35796 0.78219 0.98653 1.00000
F8 F 0.64204 0.21781 0.01347 1.00000
F9 F 0.50000 0.50000 0.50000 1.00000
F10 F 0.00000 0.00000 0.00000 1.00000
F11 F 0.90056 0.82023 0.17977 1.00000
F12 F 0.09944 0.17977 0.82023 1.00000
F13 F 0.59944 0.32023 0.67977 1.00000
F14 F 0.40056 0.67977 0.32023 1.00000
F15 F 0.49846 0.92478 0.30866 1.00000
F16 F 0.50154 0.07522 0.69134 1.00000
F17 F 0.26810 0.30866 0.92478 1.00000
F18 F 0.00154 0.19134 0.57522 1.00000
F19 F 0.73190 0.69134 0.07522 1.00000
F20 F 0.99846 0.80866 0.42478 1.00000
F21 F 0.23190 0.57522 0.19134 1.00000
F22 F 0.76810 0.42478 0.80866 1.00000
