Ba6Na5Li
Alexandria ALEXAlex-ID: agm006107237 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_47_spg65
BaNa Ba Li
2023-08-31 05:42:08.241733
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006107237).
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 agm006107237
data_agm006107237
_cell_length_a 6.52786
_cell_length_b 9.44523
_cell_length_c 10.30577
_cell_angle_alpha 89.99971
_cell_angle_beta 108.53889
_cell_angle_gamma 89.99980
_cell_volume 602.45038
_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
Na1 Na 0.66812 0.50000 0.33673 1.00000
Na2 Na 0.33075 0.00001 0.66038 1.00000
Na3 Na 0.00000 0.50000 0.00000 1.00000
Na4 Na 0.66925 0.99999 0.33962 1.00000
Na5 Na 0.33188 0.50000 0.66327 1.00000
Ba1 Ba 0.83860 0.75540 0.67635 1.00000
Ba2 Ba 0.83860 0.24460 0.67635 1.00000
Ba3 Ba 0.50000 0.24024 0.00000 1.00000
Ba4 Ba 0.50000 0.75976 1.00000 1.00000
Ba5 Ba 0.16140 0.75540 0.32365 1.00000
Ba6 Ba 0.16140 0.24460 0.32365 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
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