K3TeBr
Alexandria ALEXAlex-ID: agm005753352 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_148_spg62
K2Te KBr
2023-07-04 10:01:07.932972
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753352).
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 agm005753352
data_agm005753352
_cell_length_a 5.22830
_cell_length_b 9.04674
_cell_length_c 16.60587
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 785.44193
_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 0.33865 0.51762 1.00000
K2 K 0.75000 0.82432 0.22013 1.00000
K3 K 0.75000 0.53335 0.86823 1.00000
K4 K 0.75000 0.03335 0.63177 1.00000
K5 K 0.75000 0.66135 0.48238 1.00000
K6 K 0.25000 0.96665 0.36823 1.00000
K7 K 0.25000 0.83865 0.98238 1.00000
K8 K 0.75000 0.32432 0.27987 1.00000
K9 K 0.25000 0.67568 0.72013 1.00000
K10 K 0.25000 0.17568 0.77987 1.00000
K11 K 0.75000 0.16135 0.01762 1.00000
K12 K 0.25000 0.46665 0.13177 1.00000
Te1 Te 0.75000 0.91482 0.83650 1.00000
Te2 Te 0.25000 0.08518 0.16350 1.00000
Te3 Te 0.75000 0.41482 0.66350 1.00000
Te4 Te 0.25000 0.58518 0.33650 1.00000
Br1 Br 0.25000 0.37239 0.93735 1.00000
Br2 Br 0.25000 0.87239 0.56265 1.00000
Br3 Br 0.75000 0.12761 0.43735 1.00000
Br4 Br 0.75000 0.62761 0.06265 1.00000
获取直接链接