BaOsPbO6
Alexandria ALEXAlex-ID: agm005083005 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
BaOsPbO6
2022-12-17 00:21:56.141824
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005083005).
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 agm005083005
data_agm005083005
_cell_length_a 5.77241
_cell_length_b 5.77243
_cell_length_c 5.51403
_cell_angle_alpha 90.00250
_cell_angle_beta 89.99807
_cell_angle_gamma 59.99234
_cell_volume 159.10422
_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 0.99997 1.00000 0.99999 1.00000
Os1 Os 0.33331 0.33334 0.49999 1.00000
Pb1 Pb 0.66662 0.66666 0.49999 1.00000
O1 O 0.06011 0.34013 0.30339 1.00000
O2 O 0.34011 0.06014 0.69660 1.00000
O3 O 0.59964 0.34024 0.69664 1.00000
O4 O 0.05997 0.59987 0.69652 1.00000
O5 O 0.34020 0.59968 0.30334 1.00000
O6 O 0.59984 0.06000 0.30346 1.00000
