BaO6
Alexandria ALEXAlex-ID: agm005262865 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6_123_spg15
BaO4 BaO10
2023-05-06 19:59:45.498325
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262865).
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 agm005262865
data_agm005262865
_cell_length_a 5.73226
_cell_length_b 5.73226
_cell_length_c 8.07874
_cell_angle_alpha 88.61176
_cell_angle_beta 88.61176
_cell_angle_gamma 66.25915
_cell_volume 242.89155
_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 0.77559 0.22441 0.25000 1.00000
Ba2 Ba 0.22441 0.77559 0.75000 1.00000
O1 O 0.21409 0.09858 0.46593 1.00000
O2 O 0.90142 0.78591 0.03407 1.00000
O3 O 0.78591 0.90142 0.53407 1.00000
O4 O 0.09858 0.21409 0.96593 1.00000
O5 O 0.35182 0.06669 0.33278 1.00000
O6 O 0.93331 0.64818 0.16722 1.00000
O7 O 0.64818 0.93331 0.66722 1.00000
O8 O 0.06669 0.35182 0.83278 1.00000
O9 O 0.39440 0.51989 0.45752 1.00000
O10 O 0.48011 0.60560 0.04248 1.00000
O11 O 0.60560 0.48011 0.54248 1.00000
O12 O 0.51989 0.39440 0.95752 1.00000
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