Ba6Na2Sr5
Alexandria ALEXAlex-ID: agm005656818 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C6_76_spg55
BaNa Sr Ba15Sr
2023-06-20 08:14:30.242288
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656818).
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 agm005656818
data_agm005656818
_cell_length_a 4.27605
_cell_length_b 12.64390
_cell_length_c 27.67740
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1496.40486
_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 0.00000 0.15659 0.38266 1.00000
Ba2 Ba 0.00000 0.84341 0.61734 1.00000
Ba3 Ba 0.00000 0.65659 0.11734 1.00000
Ba4 Ba 0.00000 0.34341 0.88266 1.00000
Ba5 Ba 0.50000 0.33493 0.13735 1.00000
Ba6 Ba 0.50000 0.66507 0.86265 1.00000
Ba7 Ba 0.50000 0.83493 0.36265 1.00000
Ba8 Ba 0.50000 0.16507 0.63735 1.00000
Ba9 Ba 0.00000 0.51225 0.38396 1.00000
Ba10 Ba 0.00000 0.48775 0.61604 1.00000
Ba11 Ba 0.00000 0.01225 0.11604 1.00000
Ba12 Ba 0.00000 0.98775 0.88396 1.00000
Na1 Na 0.00000 0.33578 0.26340 1.00000
Na2 Na 0.00000 0.66422 0.73660 1.00000
Na3 Na 0.00000 0.83578 0.23660 1.00000
Na4 Na 0.00000 0.16422 0.76340 1.00000
Sr1 Sr 0.50000 0.33099 0.49790 1.00000
Sr2 Sr 0.50000 0.66901 0.50210 1.00000
Sr3 Sr 0.50000 0.83099 0.00210 1.00000
Sr4 Sr 0.50000 0.16901 0.99790 1.00000
Sr5 Sr 0.50000 0.58540 0.25062 1.00000
Sr6 Sr 0.50000 0.41460 0.74938 1.00000
Sr7 Sr 0.50000 0.08540 0.24938 1.00000
Sr8 Sr 0.50000 0.91460 0.75062 1.00000
Sr9 Sr 0.50000 0.50000 0.00000 1.00000
Sr10 Sr 0.50000 0.00000 0.50000 1.00000
