Ba2SiS3F2
Alexandria ALEXAlex-ID: agm019685154 · 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
BaF2 Ba2SiS4 BaSiF6
2024-12-05 03:49:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019685154).
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 agm019685154
data_agm019685154
_cell_length_a 6.09682
_cell_length_b 6.50467
_cell_length_c 18.84610
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 747.39538
_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 0.24733 0.49760 0.58056 1.00000
Ba2 Ba 0.74733 0.00240 0.91944 1.00000
Ba3 Ba 0.25267 0.99760 0.41944 1.00000
Ba4 Ba 0.75267 0.50240 0.08056 1.00000
Ba5 Ba 0.75267 0.50240 0.41944 1.00000
Ba6 Ba 0.25267 0.99760 0.08056 1.00000
Ba7 Ba 0.74733 0.00240 0.58056 1.00000
Ba8 Ba 0.24733 0.49760 0.91944 1.00000
Si1 Si 0.16996 0.59851 0.25000 1.00000
Si2 Si 0.66996 0.90149 0.25000 1.00000
Si3 Si 0.33004 0.09851 0.75000 1.00000
Si4 Si 0.83004 0.40149 0.75000 1.00000
S1 S 0.74728 0.52314 0.84937 1.00000
S2 S 0.79993 0.58670 0.25000 1.00000
S3 S 0.70007 0.08670 0.75000 1.00000
S4 S 0.20007 0.41330 0.75000 1.00000
S5 S 0.24728 0.97686 0.65063 1.00000
S6 S 0.75272 0.02314 0.15063 1.00000
S7 S 0.25272 0.47686 0.34937 1.00000
S8 S 0.25272 0.47686 0.15063 1.00000
S9 S 0.74728 0.52314 0.65063 1.00000
S10 S 0.24728 0.97686 0.84937 1.00000
S11 S 0.29993 0.91330 0.25000 1.00000
S12 S 0.75272 0.02314 0.34937 1.00000
F1 F 0.49928 0.25182 0.00089 1.00000
F2 F 0.99928 0.24818 0.49911 1.00000
F3 F 0.50072 0.74818 0.50089 1.00000
F4 F 0.49928 0.25182 0.49911 1.00000
F5 F 0.99928 0.24818 0.00089 1.00000
F6 F 0.00072 0.75182 0.50089 1.00000
F7 F 0.50072 0.74818 0.99911 1.00000
F8 F 0.00072 0.75182 0.99911 1.00000
