BaNa3O8
Alexandria ALEXAlex-ID: agm005969736 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_192_spg139
Na2O3 BaNaO4 NaO4
2023-09-14 08:47:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005969736).
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
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# CIF generated by HEAS from Alexandria entry agm005969736
data_agm005969736
_cell_length_a 6.26653
_cell_length_b 6.26931
_cell_length_c 6.27275
_cell_angle_alpha 62.34668
_cell_angle_beta 85.85157
_cell_angle_gamma 117.61890
_cell_volume 179.96855
_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 0.00006 1.00000 0.99993 1.00000
Na1 Na 0.75007 0.50006 0.74997 1.00000
Na2 Na 0.25001 0.49994 0.25003 1.00000
Na3 Na 0.50012 1.00000 0.49997 1.00000
O1 O 0.08896 1.00000 0.42708 1.00000
O2 O 0.42712 0.51626 0.57281 1.00000
O3 O 0.91086 0.48374 0.08907 1.00000
O4 O 0.57281 1.00000 0.91095 1.00000
O5 O 0.91010 0.00000 0.57294 1.00000
O6 O 0.57303 0.48316 0.42715 1.00000
O7 O 0.08987 0.51684 0.91032 1.00000
O8 O 0.42716 0.00000 0.08991 1.00000
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