K2Tl6In2Ni
Alexandria ALEXAlex-ID: agm071237403 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_1599_spg212
Tl6In In3Ni2 K6Tl17 KIn4
2024-08-06 23:55:44.371904
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071237403).
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 agm071237403
data_agm071237403
_cell_length_a 11.14620
_cell_length_b 11.14620
_cell_length_c 11.14620
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1384.78027
_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 0.37131 0.37131 0.37131 1.00000
K2 K 0.12869 0.62869 0.87131 1.00000
K3 K 0.62869 0.87131 0.12869 1.00000
K4 K 0.87131 0.12869 0.62869 1.00000
K5 K 0.62131 0.12131 0.37869 1.00000
K6 K 0.87869 0.87869 0.87869 1.00000
K7 K 0.12131 0.37869 0.62131 1.00000
K8 K 0.37869 0.62131 0.12131 1.00000
Tl1 Tl 0.56898 0.27347 0.66131 1.00000
Tl2 Tl 0.93102 0.72653 0.16131 1.00000
Tl3 Tl 0.43102 0.77347 0.83869 1.00000
Tl4 Tl 0.06898 0.22653 0.33869 1.00000
Tl5 Tl 0.66131 0.56898 0.27347 1.00000
Tl6 Tl 0.16131 0.93102 0.72653 1.00000
Tl7 Tl 0.83869 0.43102 0.77347 1.00000
Tl8 Tl 0.33869 0.06898 0.22653 1.00000
Tl9 Tl 0.27347 0.66131 0.56898 1.00000
Tl10 Tl 0.72653 0.16131 0.93102 1.00000
Tl11 Tl 0.77347 0.83869 0.43102 1.00000
Tl12 Tl 0.22653 0.33869 0.06898 1.00000
Tl13 Tl 0.52347 0.31898 0.08869 1.00000
Tl14 Tl 0.97653 0.68102 0.58869 1.00000
Tl15 Tl 0.02347 0.18102 0.91131 1.00000
Tl16 Tl 0.47653 0.81898 0.41131 1.00000
Tl17 Tl 0.81898 0.41131 0.47653 1.00000
Tl18 Tl 0.18102 0.91131 0.02347 1.00000
Tl19 Tl 0.68102 0.58869 0.97653 1.00000
Tl20 Tl 0.31898 0.08869 0.52347 1.00000
Tl21 Tl 0.91131 0.02347 0.18102 1.00000
Tl22 Tl 0.41131 0.47653 0.81898 1.00000
Tl23 Tl 0.08869 0.52347 0.31898 1.00000
Tl24 Tl 0.58869 0.97653 0.68102 1.00000
In1 In 0.70051 0.70051 0.70051 1.00000
In2 In 0.79949 0.29949 0.20051 1.00000
In3 In 0.29949 0.20051 0.79949 1.00000
In4 In 0.20051 0.79949 0.29949 1.00000
In5 In 0.95051 0.45051 0.04949 1.00000
In6 In 0.54949 0.54949 0.54949 1.00000
In7 In 0.45051 0.04949 0.95051 1.00000
In8 In 0.04949 0.95051 0.45051 1.00000
Ni1 Ni 0.12500 0.12500 0.12500 1.00000
Ni2 Ni 0.37500 0.87500 0.62500 1.00000
Ni3 Ni 0.87500 0.62500 0.37500 1.00000
Ni4 Ni 0.62500 0.37500 0.87500 1.00000
