Ba4SnIr
Alexandria ALEXAlex-ID: agm005805040 · 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
ABC4_180_spg2
Ba6Ir Ba2Sn BaIr
2023-07-31 09:17:01.117445
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805040).
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 agm005805040
data_agm005805040
_cell_length_a 6.87850
_cell_length_b 9.02820
_cell_length_c 9.02821
_cell_angle_alpha 113.61374
_cell_angle_beta 100.98879
_cell_angle_gamma 100.98871
_cell_volume 481.56607
_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 0.87345 0.63994 0.78135 1.00000
Ba2 Ba 0.05153 0.94728 0.27597 1.00000
Ba3 Ba 0.62655 0.21865 0.36006 1.00000
Ba4 Ba 0.44847 0.72403 0.05272 1.00000
Ba5 Ba 0.55153 0.27597 0.94728 1.00000
Ba6 Ba 0.37345 0.78135 0.63994 1.00000
Ba7 Ba 0.94847 0.05272 0.72403 1.00000
Ba8 Ba 0.12655 0.36006 0.21865 1.00000
Sn1 Sn 0.75000 0.62919 0.37081 1.00000
Sn2 Sn 0.25000 0.37081 0.62919 1.00000
Ir1 Ir 0.25000 0.00039 0.99961 1.00000
Ir2 Ir 0.75000 0.99961 0.00039 1.00000
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