BaSr2Se3
Alexandria ALEXAlex-ID: agm017330097 · 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
AB2C3_2512_spg10
SrSe BaSe
2025-04-15 09:28:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017330097).
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
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# CIF generated by HEAS from Alexandria entry agm017330097
data_agm017330097
_cell_length_a 7.87836
_cell_length_b 7.87836
_cell_length_c 7.87635
_cell_angle_alpha 80.39979
_cell_angle_beta 99.60021
_cell_angle_gamma 60.00880
_cell_volume 399.17418
_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 0.66662 0.66662 0.00000 1.00000
Ba2 Ba 0.33338 0.33338 0.00000 1.00000
Sr1 Sr 0.50000 0.50000 0.50000 1.00000
Sr2 Sr 0.00000 0.00000 0.00000 1.00000
Sr3 Sr 0.83326 0.83326 0.50000 1.00000
Sr4 Sr 0.16674 0.16674 0.50000 1.00000
Se1 Se 0.76134 0.23866 0.25803 1.00000
Se2 Se 0.23866 0.76134 0.74197 1.00000
Se3 Se 0.08672 0.58815 0.26001 1.00000
Se4 Se 0.41185 0.91328 0.26001 1.00000
Se5 Se 0.58815 0.08672 0.73999 1.00000
Se6 Se 0.91328 0.41185 0.73999 1.00000
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