Ba2SrNbO6
Alexandria ALEXAlex-ID: agm002175263 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
Ba3SrO8 Ba3SrNb2O9 BaO SrO
2018-06-09 07:42:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002175263).
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 agm002175263
data_agm002175263
_cell_length_a 6.16084
_cell_length_b 6.16146
_cell_length_c 6.27998
_cell_angle_alpha 119.44986
_cell_angle_beta 90.07344
_cell_angle_gamma 119.85323
_cell_volume 170.21790
_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
Sr1 Sr 0.00001 0.50001 0.50001 1.00000
Nb1 Nb 0.49993 0.49996 0.99994 1.00000
Ba1 Ba 0.24539 0.98732 0.23299 1.00000
Ba2 Ba 0.75455 0.01265 0.76700 1.00000
O1 O 0.68089 0.95127 0.17213 1.00000
O2 O 0.27833 0.41505 0.69415 1.00000
O3 O 0.22118 0.49142 0.17251 1.00000
O4 O 0.72174 0.58502 0.30584 1.00000
O5 O 0.77881 0.50857 0.82750 1.00000
O6 O 0.31915 0.04875 0.82794 1.00000
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