BaNa2Sr2Nb5O15
Alexandria ALEXAlex-ID: agm010787288 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5E15_3_spg5
BaSr2Nb3O10 Ba9Nb10O30 Na5Sr3Nb8O24 NaNbO2 Na3NbO4
2025-03-24 14:15:54.604988
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010787288).
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 agm010787288
data_agm010787288
_cell_length_a 20.80750
_cell_length_b 20.80750
_cell_length_c 5.73484
_cell_angle_alpha 82.11143
_cell_angle_beta 97.88857
_cell_angle_gamma 164.15651
_cell_volume 671.32120
_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 0.34929 0.34929 0.00000 1.00000
Ba2 Ba 0.84946 0.84946 0.50000 1.00000
Na1 Na 0.74761 0.95526 0.39136 1.00000
Na2 Na 0.15188 0.55358 0.79792 1.00000
Na3 Na 0.55358 0.15188 0.20208 1.00000
Na4 Na 0.95526 0.74761 0.60864 1.00000
Sr1 Sr 0.04764 0.64636 0.70117 1.00000
Sr2 Sr 0.45084 0.24625 0.10588 1.00000
Sr3 Sr 0.24625 0.45084 0.89412 1.00000
Sr4 Sr 0.64636 0.04764 0.29883 1.00000
Nb1 Nb 0.00029 0.69839 0.15129 1.00000
Nb2 Nb 0.40087 0.29682 0.55224 1.00000
Nb3 Nb 0.79751 0.90156 0.94798 1.00000
Nb4 Nb 0.19883 0.50071 0.34875 1.00000
Nb5 Nb 0.59959 0.09959 0.75010 1.00000
Nb6 Nb 0.69839 0.00029 0.84871 1.00000
Nb7 Nb 0.09959 0.59959 0.24990 1.00000
Nb8 Nb 0.50071 0.19883 0.65125 1.00000
Nb9 Nb 0.90156 0.79751 0.05202 1.00000
Nb10 Nb 0.29682 0.40087 0.44776 1.00000
O1 O 0.05443 0.15566 0.70534 1.00000
O2 O 0.35516 0.35516 0.50000 1.00000
O3 O 0.41832 0.71756 0.06887 1.00000
O4 O 0.04767 0.14888 0.20026 1.00000
O5 O 0.75953 0.96186 0.90059 1.00000
O6 O 0.31730 0.82014 0.52947 1.00000
O7 O 0.82014 0.31730 0.47053 1.00000
O8 O 0.48225 0.78080 0.56881 1.00000
O9 O 0.03377 0.63279 0.20052 1.00000
O10 O 0.16511 0.56610 0.29991 1.00000
O11 O 0.71756 0.41832 0.93113 1.00000
O12 O 0.37919 0.88248 0.02956 1.00000
O13 O 0.21977 0.91583 0.87012 1.00000
O14 O 0.88248 0.37919 0.97044 1.00000
O15 O 0.43869 0.23635 0.60033 1.00000
O16 O 0.56610 0.16511 0.70009 1.00000
O17 O 0.15566 0.05443 0.29466 1.00000
O18 O 0.78080 0.48225 0.43119 1.00000
O19 O 0.65202 0.54743 0.30285 1.00000
O20 O 0.28346 0.97905 0.37033 1.00000
O21 O 0.84323 0.84323 0.00000 1.00000
O22 O 0.96186 0.75953 0.09941 1.00000
O23 O 0.54743 0.65202 0.69715 1.00000
O24 O 0.14888 0.04767 0.79974 1.00000
O25 O 0.64532 0.54091 0.80820 1.00000
O26 O 0.23635 0.43869 0.39967 1.00000
O27 O 0.91583 0.21977 0.12988 1.00000
O28 O 0.54091 0.64532 0.19180 1.00000
O29 O 0.63279 0.03377 0.79948 1.00000
O30 O 0.97905 0.28346 0.62967 1.00000
