Ba2SnTe3F2
Alexandria ALEXAlex-ID: agm019852838 · 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
AB2C2D3_22_spg62
SnTe Ba2SnTe5 BaF2
2025-01-02 09:53:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019852838).
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 agm019852838
data_agm019852838
_cell_length_a 6.78643
_cell_length_b 6.80676
_cell_length_c 21.11315
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 975.29163
_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
Ba1 Ba 0.24411 0.49275 0.06589 1.00000
Ba2 Ba 0.25589 0.99275 0.93411 1.00000
Ba3 Ba 0.74411 0.00725 0.43411 1.00000
Ba4 Ba 0.75589 0.50725 0.56589 1.00000
Ba5 Ba 0.24411 0.49275 0.43411 1.00000
Ba6 Ba 0.25589 0.99275 0.56589 1.00000
Ba7 Ba 0.74411 0.00725 0.06589 1.00000
Ba8 Ba 0.75589 0.50725 0.93411 1.00000
Sn1 Sn 0.87296 0.40153 0.25000 1.00000
Sn2 Sn 0.62704 0.90153 0.75000 1.00000
Sn3 Sn 0.37296 0.09847 0.25000 1.00000
Sn4 Sn 0.12704 0.59847 0.75000 1.00000
Te1 Te 0.73917 0.51433 0.36746 1.00000
Te2 Te 0.76083 0.01433 0.63254 1.00000
Te3 Te 0.23917 0.98567 0.13254 1.00000
Te4 Te 0.26083 0.48567 0.86746 1.00000
Te5 Te 0.27623 0.49984 0.25000 1.00000
Te6 Te 0.22377 0.99984 0.75000 1.00000
Te7 Te 0.77623 0.00016 0.25000 1.00000
Te8 Te 0.72377 0.50016 0.75000 1.00000
Te9 Te 0.73917 0.51433 0.13254 1.00000
Te10 Te 0.76083 0.01433 0.86746 1.00000
Te11 Te 0.23917 0.98567 0.36746 1.00000
Te12 Te 0.26083 0.48567 0.63254 1.00000
F1 F 0.50250 0.74501 0.49857 1.00000
F2 F 0.99750 0.24501 0.50143 1.00000
F3 F 0.00250 0.75499 0.00143 1.00000
F4 F 0.49750 0.25499 0.99857 1.00000
F5 F 0.49750 0.25499 0.50143 1.00000
F6 F 0.00250 0.75499 0.49857 1.00000
F7 F 0.99750 0.24501 0.99857 1.00000
F8 F 0.50250 0.74501 0.00143 1.00000
