KTlF4
Alexandria ALEXAlex-ID: agm005758754 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_862_spg14
KTlF4
2023-07-28 07:56:15.134599
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758754).
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 agm005758754
data_agm005758754
_cell_length_a 6.15754
_cell_length_b 8.71334
_cell_length_c 8.58635
_cell_angle_alpha 100.21146
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 453.38396
_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 0.72533 0.35965 0.60098 1.00000
K2 K 0.77467 0.35965 0.10098 1.00000
K3 K 0.22533 0.64035 0.89902 1.00000
K4 K 0.27467 0.64035 0.39902 1.00000
Tl1 Tl 0.23530 0.16804 0.80077 1.00000
Tl2 Tl 0.26470 0.16804 0.30077 1.00000
Tl3 Tl 0.73530 0.83196 0.69923 1.00000
Tl4 Tl 0.76470 0.83196 0.19923 1.00000
F1 F 0.93439 0.04461 0.70042 1.00000
F2 F 0.56561 0.04461 0.20042 1.00000
F3 F 0.35642 0.15522 0.55118 1.00000
F4 F 0.14358 0.15522 0.05118 1.00000
F5 F 0.49914 0.32366 0.86549 1.00000
F6 F 0.02139 0.36636 0.82689 1.00000
F7 F 0.00086 0.32366 0.36549 1.00000
F8 F 0.47861 0.36636 0.32689 1.00000
F9 F 0.52139 0.63364 0.67311 1.00000
F10 F 0.99914 0.67634 0.63451 1.00000
F11 F 0.97861 0.63364 0.17311 1.00000
F12 F 0.50086 0.67634 0.13451 1.00000
F13 F 0.85642 0.84478 0.94882 1.00000
F14 F 0.64358 0.84478 0.44882 1.00000
F15 F 0.43439 0.95539 0.79958 1.00000
F16 F 0.06561 0.95539 0.29958 1.00000
