K2Li7Tl12
Alexandria ALEXAlex-ID: agm005674495 · 空间群: P-3 (#147)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B7C12_16_spg147
K6Tl17 LiTl KTl2
2023-06-21 08:04:56.489416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674495).
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 agm005674495
data_agm005674495
_cell_length_a 4.89412
_cell_length_b 11.51736
_cell_length_c 11.51736
_cell_angle_alpha 119.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 562.22648
_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 0.24677 0.33333 0.66667 1.00000
K2 K 0.75323 0.66667 0.33333 1.00000
Li1 Li 0.50000 0.00000 0.00000 1.00000
Li2 Li 0.26163 0.89057 0.27583 1.00000
Li3 Li 0.26163 0.38526 0.10943 1.00000
Li4 Li 0.26163 0.72417 0.61474 1.00000
Li5 Li 0.73837 0.10943 0.72417 1.00000
Li6 Li 0.73837 0.61474 0.89057 1.00000
Li7 Li 0.73837 0.27583 0.38526 1.00000
Tl1 Tl 0.24794 0.60632 0.05760 1.00000
Tl2 Tl 0.24794 0.45128 0.39368 1.00000
Tl3 Tl 0.24794 0.94240 0.54872 1.00000
Tl4 Tl 0.75206 0.39368 0.94240 1.00000
Tl5 Tl 0.75206 0.54872 0.60632 1.00000
Tl6 Tl 0.75206 0.05760 0.45128 1.00000
Tl7 Tl 0.23421 0.13019 0.25583 1.00000
Tl8 Tl 0.23421 0.12564 0.86981 1.00000
Tl9 Tl 0.23421 0.74417 0.87436 1.00000
Tl10 Tl 0.76579 0.86981 0.74417 1.00000
Tl11 Tl 0.76579 0.87436 0.13019 1.00000
Tl12 Tl 0.76579 0.25583 0.12564 1.00000
