Ba4ScNb9O18
Alexandria ALEXAlex-ID: agm021361528 · 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
AB4C9D18_0_spg139
Ba2Nb5O9 Ba2ScNbO6 Sc2O3 Nb
2024-11-11 11:44:03.084347
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021361528).
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 agm021361528
data_agm021361528
_cell_length_a 13.17587
_cell_length_b 13.17587
_cell_length_c 13.17587
_cell_angle_alpha 153.80440
_cell_angle_beta 153.80440
_cell_angle_gamma 37.38396
_cell_volume 445.07993
_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 0.41839 0.91839 0.50000 1.00000
Ba2 Ba 0.91839 0.41839 0.50000 1.00000
Ba3 Ba 0.58161 0.08161 0.50000 1.00000
Ba4 Ba 0.08161 0.58161 0.50000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.83277 0.83277 0.00000 1.00000
Nb2 Nb 0.33180 0.33180 0.00000 1.00000
Nb3 Nb 0.16723 0.16723 0.00000 1.00000
Nb4 Nb 0.66820 0.66820 0.00000 1.00000
Nb5 Nb 0.00000 0.50000 0.00000 1.00000
Nb6 Nb 0.50000 0.00000 0.00000 1.00000
Nb7 Nb 0.00000 0.00000 0.50000 1.00000
Nb8 Nb 0.50000 0.50000 0.50000 1.00000
Nb9 Nb 0.50000 0.50000 0.00000 1.00000
O1 O 0.74196 0.25804 0.00000 1.00000
O2 O 0.25804 0.74196 0.00000 1.00000
O3 O 0.74196 0.74196 0.48392 1.00000
O4 O 0.25804 0.25804 0.51608 1.00000
O5 O 0.91639 0.91639 0.00000 1.00000
O6 O 0.41840 0.41840 0.00000 1.00000
O7 O 0.08361 0.08361 0.00000 1.00000
O8 O 0.58160 0.58160 0.00000 1.00000
O9 O 0.75000 0.25000 0.50000 1.00000
O10 O 0.25000 0.75000 0.50000 1.00000
O11 O 0.58534 0.08559 0.00000 1.00000
O12 O 0.08559 0.58534 0.00000 1.00000
O13 O 0.58534 0.58534 0.49975 1.00000
O14 O 0.08559 0.08559 0.50025 1.00000
O15 O 0.91441 0.41466 0.00000 1.00000
O16 O 0.41466 0.91441 0.00000 1.00000
O17 O 0.91441 0.91441 0.49975 1.00000
O18 O 0.41466 0.41466 0.50025 1.00000
