KTcF6
Alexandria ALEXAlex-ID: agm084064894 · 空间群: Pn-3 (#201)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_124_spg134
KTcF6
2025-02-27 05:56:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm084064894).
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 agm084064894
data_agm084064894
_cell_length_a 8.75929
_cell_length_b 8.75929
_cell_length_c 8.75929
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 672.05877
_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 0.25000 0.25000 0.25000 1.00000
K2 K 0.75000 0.75000 0.25000 1.00000
K3 K 0.75000 0.25000 0.75000 1.00000
K4 K 0.25000 0.75000 0.75000 1.00000
Tc1 Tc 0.75000 0.75000 0.75000 1.00000
Tc2 Tc 0.25000 0.25000 0.75000 1.00000
Tc3 Tc 0.25000 0.75000 0.25000 1.00000
Tc4 Tc 0.75000 0.25000 0.25000 1.00000
F1 F 0.29560 0.80852 0.04556 1.00000
F2 F 0.70440 0.19148 0.04556 1.00000
F3 F 0.70440 0.80852 0.95444 1.00000
F4 F 0.29560 0.19148 0.95444 1.00000
F5 F 0.04556 0.29560 0.80852 1.00000
F6 F 0.04556 0.70440 0.19148 1.00000
F7 F 0.95444 0.70440 0.80852 1.00000
F8 F 0.95444 0.29560 0.19148 1.00000
F9 F 0.80852 0.04556 0.29560 1.00000
F10 F 0.19148 0.04556 0.70440 1.00000
F11 F 0.80852 0.95444 0.70440 1.00000
F12 F 0.19148 0.95444 0.29560 1.00000
F13 F 0.20440 0.69148 0.45444 1.00000
F14 F 0.79560 0.30852 0.45444 1.00000
F15 F 0.79560 0.69148 0.54556 1.00000
F16 F 0.20440 0.30852 0.54556 1.00000
F17 F 0.45444 0.20440 0.69148 1.00000
F18 F 0.45444 0.79560 0.30852 1.00000
F19 F 0.54556 0.79560 0.69148 1.00000
F20 F 0.54556 0.20440 0.30852 1.00000
F21 F 0.69148 0.45444 0.20440 1.00000
F22 F 0.30852 0.45444 0.79560 1.00000
F23 F 0.69148 0.54556 0.79560 1.00000
F24 F 0.30852 0.54556 0.20440 1.00000
