K2TiO3F4
Alexandria ALEXAlex-ID: agm005273045 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D4_27_spg15
K2TiF6 K2Ti6O13 K3TiOF5 KO12
2023-04-16 08:35:13.296596
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273045).
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 agm005273045
data_agm005273045
_cell_length_a 9.42548
_cell_length_b 9.42548
_cell_length_c 12.33200
_cell_angle_alpha 64.59436
_cell_angle_beta 64.59436
_cell_angle_gamma 41.78873
_cell_volume 648.53914
_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 0.42523 0.95455 0.66599 1.00000
K2 K 0.04545 0.57477 0.83401 1.00000
K3 K 0.57477 0.04545 0.33401 1.00000
K4 K 0.95455 0.42523 0.16599 1.00000
K5 K 0.67892 0.18950 0.63062 1.00000
K6 K 0.81050 0.32108 0.86938 1.00000
K7 K 0.32108 0.81050 0.36938 1.00000
K8 K 0.18950 0.67892 0.13062 1.00000
Ti1 Ti 0.34007 0.00191 0.96798 1.00000
Ti2 Ti 0.99809 0.65993 0.53202 1.00000
Ti3 Ti 0.65993 0.99809 0.03202 1.00000
Ti4 Ti 0.00191 0.34007 0.46798 1.00000
O1 O 0.23773 0.92791 0.91751 1.00000
O2 O 0.07209 0.76227 0.58249 1.00000
O3 O 0.76227 0.07209 0.08249 1.00000
O4 O 0.92791 0.23773 0.41751 1.00000
O5 O 0.46865 0.74975 0.92304 1.00000
O6 O 0.25025 0.53135 0.57696 1.00000
O7 O 0.53135 0.25025 0.07696 1.00000
O8 O 0.74975 0.46865 0.42304 1.00000
O9 O 0.41903 0.63765 0.69610 1.00000
O10 O 0.36235 0.58097 0.80390 1.00000
O11 O 0.58097 0.36235 0.30390 1.00000
O12 O 0.63765 0.41903 0.19610 1.00000
F1 F 0.72513 0.08137 0.86164 1.00000
F2 F 0.91863 0.27487 0.63836 1.00000
F3 F 0.27487 0.91863 0.13836 1.00000
F4 F 0.08137 0.72513 0.36164 1.00000
F5 F 0.65100 0.81303 0.98196 1.00000
F6 F 0.18697 0.34900 0.51804 1.00000
F7 F 0.34900 0.18697 0.01804 1.00000
F8 F 0.81303 0.65100 0.48196 1.00000
F9 F 0.39744 0.12800 0.80629 1.00000
F10 F 0.87200 0.60256 0.69371 1.00000
F11 F 0.60256 0.87200 0.19371 1.00000
F12 F 0.12800 0.39744 0.30629 1.00000
F13 F 0.72119 0.96417 0.52247 1.00000
F14 F 0.03583 0.27881 0.97753 1.00000
F15 F 0.27881 0.03583 0.47753 1.00000
F16 F 0.96417 0.72119 0.02247 1.00000
