Ba2Na13
Alexandria ALEXAlex-ID: agm003286325 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B13_6_spg166
BaNa Na
2022-01-14 15:22:32.339726
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003286325).
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 agm003286325
data_agm003286325
_cell_length_a 9.29573
_cell_length_b 9.29573
_cell_length_c 10.14236
_cell_angle_alpha 62.72495
_cell_angle_beta 62.72495
_cell_angle_gamma 59.99999
_cell_volume 644.02245
_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 0.33524 0.33524 0.99429 1.00000
Ba2 Ba 0.66476 0.66476 0.00571 1.00000
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.33423 0.94506 0.38648 1.00000
Na3 Na 0.33423 0.33423 0.38648 1.00000
Na4 Na 0.94506 0.33423 0.38648 1.00000
Na5 Na 0.05494 0.66577 0.61352 1.00000
Na6 Na 0.66577 0.05494 0.61352 1.00000
Na7 Na 0.66577 0.66577 0.61352 1.00000
Na8 Na 0.18727 0.82106 0.80440 1.00000
Na9 Na 0.18727 0.18727 0.80440 1.00000
Na10 Na 0.82106 0.18727 0.80440 1.00000
Na11 Na 0.17894 0.81273 0.19560 1.00000
Na12 Na 0.81273 0.17894 0.19560 1.00000
Na13 Na 0.81273 0.81273 0.19560 1.00000
获取直接链接