Ba2Sr3Se4
Alexandria ALEXAlex-ID: agm005688682 · 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
A2B3C4_761_spg12
SrSe Ba BaSe
2023-06-28 06:53:49.266624
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688682).
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 agm005688682
data_agm005688682
_cell_length_a 4.50529
_cell_length_b 7.85865
_cell_length_c 10.25465
_cell_angle_alpha 74.76728
_cell_angle_beta 77.31034
_cell_angle_gamma 73.34280
_cell_volume 331.49674
_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 0.59831 0.20298 0.60039 1.00000
Ba2 Ba 0.40169 0.79702 0.39961 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Sr2 Sr 0.20365 0.40221 0.19049 1.00000
Sr3 Sr 0.79635 0.59779 0.80951 1.00000
Se1 Se 0.79921 0.11104 0.29055 1.00000
Se2 Se 0.20079 0.88896 0.70945 1.00000
Se3 Se 0.39771 0.29989 0.90469 1.00000
Se4 Se 0.60229 0.70011 0.09531 1.00000
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