BaPb(SeO4)2
Alexandria ALEXAlex-ID: agm018972007 · 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
ABC2D8_0_spg164
PbSeO4 BaSeO4
2024-12-09 08:16:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018972007).
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 agm018972007
data_agm018972007
_cell_length_a 5.33040
_cell_length_b 5.33040
_cell_length_c 8.80315
_cell_angle_alpha 88.72369
_cell_angle_beta 91.27631
_cell_angle_gamma 113.26450
_cell_volume 229.70620
_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 0.00000 0.00000 0.50000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.38036 0.61964 0.23982 1.00000
Se2 Se 0.61964 0.38036 0.76018 1.00000
O1 O 0.74735 0.72470 0.76183 1.00000
O2 O 0.29198 0.70802 0.40510 1.00000
O3 O 0.27302 0.72698 0.08226 1.00000
O4 O 0.72698 0.27302 0.91774 1.00000
O5 O 0.70802 0.29198 0.59490 1.00000
O6 O 0.27530 0.25265 0.76183 1.00000
O7 O 0.72470 0.74735 0.23817 1.00000
O8 O 0.25265 0.27530 0.23817 1.00000
获取直接链接