Ba5As
Alexandria ALEXAlex-ID: agm005435046 · 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
AB5_26_spg12
Ba20As13 Ba
2023-03-18 05:55:14.413502
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005435046).
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 agm005435046
data_agm005435046
_cell_length_a 7.96171
_cell_length_b 7.96171
_cell_length_c 10.78123
_cell_angle_alpha 65.64418
_cell_angle_beta 65.64418
_cell_angle_gamma 31.29419
_cell_volume 320.78213
_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 0.68746 0.68746 0.68189 1.00000
Ba2 Ba 0.36821 0.36821 0.20671 1.00000
Ba3 Ba 0.41280 0.41280 0.83108 1.00000
Ba4 Ba 0.02745 0.02745 0.44461 1.00000
Ba5 Ba 0.64293 0.64293 0.05781 1.00000
As1 As 0.02781 0.02781 0.94458 1.00000
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