Ba2Ni2Sn
Alexandria ALEXAlex-ID: agm002295103 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_18_spg15
Ba2Sn Ni
2018-10-11 18:32:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002295103).
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 agm002295103
data_agm002295103
_cell_length_a 6.29817
_cell_length_b 6.04602
_cell_length_c 8.32286
_cell_angle_alpha 100.57390
_cell_angle_beta 90.01626
_cell_angle_gamma 121.40059
_cell_volume 264.17388
_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
Ni1 Ni 0.00005 0.28227 0.99869 1.00000
Ni2 Ni 0.71740 0.71753 0.50116 1.00000
Ni3 Ni 0.99995 0.71773 0.00128 1.00000
Ni4 Ni 0.28260 0.28247 0.49881 1.00000
Ba1 Ba 0.22098 0.70688 0.35614 1.00000
Ba2 Ba 0.51404 0.29305 0.14377 1.00000
Ba3 Ba 0.77902 0.29312 0.64382 1.00000
Ba4 Ba 0.48596 0.70695 0.85619 1.00000
Sn1 Sn 0.89233 0.00009 0.25010 1.00000
Sn2 Sn 0.10767 0.99992 0.74985 1.00000
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