Tl12SnTe7
Alexandria ALEXAlex-ID: agm005776567 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_22_spg148
SnTe Tl2Te
2023-07-20 19:47:32.043662
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776567).
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 agm005776567
data_agm005776567
_cell_length_a 10.41883
_cell_length_b 9.89372
_cell_length_c 9.89372
_cell_angle_alpha 108.37121
_cell_angle_beta 110.55002
_cell_angle_gamma 110.55002
_cell_volume 774.39161
_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
Tl1 Tl 0.27131 0.57912 0.26044 1.00000
Tl2 Tl 0.98913 0.26044 0.68131 1.00000
Tl3 Tl 0.56989 0.71588 0.01634 1.00000
Tl4 Tl 0.44645 0.01634 0.30046 1.00000
Tl5 Tl 0.30782 0.31869 0.57912 1.00000
Tl6 Tl 0.14599 0.69954 0.71588 1.00000
Tl7 Tl 0.85401 0.30046 0.28412 1.00000
Tl8 Tl 0.69218 0.68131 0.42088 1.00000
Tl9 Tl 0.55355 0.98366 0.69954 1.00000
Tl10 Tl 0.43011 0.28412 0.98366 1.00000
Tl11 Tl 0.01087 0.73956 0.31869 1.00000
Tl12 Tl 0.72869 0.42088 0.73956 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.08020 0.72288 0.01310 1.00000
Te2 Te 0.93290 0.01310 0.29021 1.00000
Te3 Te 0.64268 0.70979 0.72288 1.00000
Te4 Te 0.50000 0.00000 0.00000 1.00000
Te5 Te 0.35732 0.29021 0.27712 1.00000
Te6 Te 0.06710 0.98690 0.70979 1.00000
Te7 Te 0.91980 0.27712 0.98690 1.00000
