Ba2Se
Alexandria ALEXAlex-ID: agm005449701 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_3155_spg141
BaSe Ba
2023-03-21 21:52:36.119282
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005449701).
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 agm005449701
data_agm005449701
_cell_length_a 15.88447
_cell_length_b 15.88447
_cell_length_c 15.88447
_cell_angle_alpha 165.21674
_cell_angle_beta 165.21674
_cell_angle_gamma 20.96552
_cell_volume 260.91150
_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 0.56015 0.56015 0.00000 1.00000
Ba2 Ba 0.18985 0.68985 0.50000 1.00000
Ba3 Ba 0.43985 0.43985 0.00000 1.00000
Ba4 Ba 0.31015 0.81015 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.75000 0.25000 0.50000 1.00000
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