Sc6NiRu
Alexandria ALEXAlex-ID: agm005821189 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_255_spg139
Sc44Ru7 Sc3Ni Sc11Ru4
2023-07-25 02:16:18.076459
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005821189).
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 agm005821189
data_agm005821189
_cell_length_a 4.56606
_cell_length_b 4.56606
_cell_length_c 8.61116
_cell_angle_alpha 74.62564
_cell_angle_beta 74.62599
_cell_angle_gamma 90.00012
_cell_volume 166.43645
_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
Sc1 Sc 0.75303 0.75298 0.49403 1.00000
Sc2 Sc 0.59666 0.09667 0.80666 1.00000
Sc3 Sc 0.09670 0.59668 0.80667 1.00000
Sc4 Sc 0.40334 0.90333 0.19334 1.00000
Sc5 Sc 0.24697 0.24702 0.50597 1.00000
Sc6 Sc 0.90330 0.40332 0.19333 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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