Ba6Sr2Ni
Alexandria ALEXAlex-ID: agm005779194 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1731_spg139
Sr6Ni SrNi Ba
2023-07-08 22:52:03.905210
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779194).
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 agm005779194
data_agm005779194
_cell_length_a 8.94330
_cell_length_b 8.94330
_cell_length_c 8.94431
_cell_angle_alpha 59.99485
_cell_angle_beta 59.99484
_cell_angle_gamma 60.00475
_cell_volume 505.83508
_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 0.25648 0.25648 0.74315 1.00000
Ba2 Ba 0.25665 0.74360 0.25642 1.00000
Ba3 Ba 0.74335 0.25640 0.74358 1.00000
Ba4 Ba 0.74360 0.25665 0.25642 1.00000
Ba5 Ba 0.25640 0.74335 0.74358 1.00000
Ba6 Ba 0.74352 0.74352 0.25685 1.00000
Sr1 Sr 0.24997 0.24997 0.24985 1.00000
Sr2 Sr 0.75003 0.75003 0.75015 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
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