K3TeI
Alexandria ALEXAlex-ID: agm005753877 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4865_spg74
K2Te KI
2023-07-04 09:08:04.556221
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753877).
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 agm005753877
data_agm005753877
_cell_length_a 5.83327
_cell_length_b 13.06842
_cell_length_c 13.06842
_cell_angle_alpha 90.14166
_cell_angle_beta 77.10126
_cell_angle_gamma 77.10127
_cell_volume 945.14757
_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 0.61505 0.20084 0.06946 1.00000
K2 K 0.11505 0.06946 0.20084 1.00000
K3 K 0.88495 0.93054 0.79916 1.00000
K4 K 0.38495 0.79916 0.93054 1.00000
K5 K 0.90162 0.27472 0.42231 1.00000
K6 K 0.40162 0.42231 0.27472 1.00000
K7 K 0.59838 0.57769 0.72528 1.00000
K8 K 0.09838 0.72528 0.57769 1.00000
K9 K 0.87692 0.62754 0.11922 1.00000
K10 K 0.37692 0.11922 0.62754 1.00000
K11 K 0.62308 0.88078 0.37246 1.00000
K12 K 0.12308 0.37246 0.88078 1.00000
Te1 Te 0.99456 0.35907 0.15213 1.00000
Te2 Te 0.49456 0.15213 0.35907 1.00000
Te3 Te 0.50544 0.84787 0.64093 1.00000
Te4 Te 0.00544 0.64093 0.84787 1.00000
I1 I 0.25000 0.70264 0.29736 1.00000
I2 I 0.25000 0.09122 0.90878 1.00000
I3 I 0.75000 0.29736 0.70264 1.00000
I4 I 0.75000 0.90878 0.09122 1.00000
获取直接链接