BaSr(SiB)6
Alexandria ALEXAlex-ID: agm006243769 · 空间群: Pm-3 (#200)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D6_47_spg148
BaSi2 SrB6 Si
2023-11-27 18:04:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006243769).
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 agm006243769
data_agm006243769
_cell_length_a 5.88688
_cell_length_b 5.88688
_cell_length_c 5.88688
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 204.01196
_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
Sr1 Sr 0.50000 0.50000 0.50000 1.00000
Si1 Si 0.25163 0.00000 0.50000 1.00000
Si2 Si 0.74837 0.00000 0.50000 1.00000
Si3 Si 0.00000 0.50000 0.25163 1.00000
Si4 Si 0.00000 0.50000 0.74837 1.00000
Si5 Si 0.50000 0.25163 0.00000 1.00000
Si6 Si 0.50000 0.74837 0.00000 1.00000
B1 B 0.25023 0.50000 0.00000 1.00000
B2 B 0.74977 0.50000 0.00000 1.00000
B3 B 0.50000 0.00000 0.25023 1.00000
B4 B 0.50000 0.00000 0.74977 1.00000
B5 B 0.00000 0.25023 0.50000 1.00000
B6 B 0.00000 0.74977 0.50000 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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