Sc2HgRu2
Alexandria ALEXAlex-ID: agm005410004 · 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
AB2C2_40_spg139
ScRu2 Sc3HgRu2 Hg
2023-03-17 20:34:19.424751
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005410004).
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 agm005410004
data_agm005410004
_cell_length_a 5.37197
_cell_length_b 5.37197
_cell_length_c 5.37197
_cell_angle_alpha 124.44633
_cell_angle_beta 124.44633
_cell_angle_gamma 82.45713
_cell_volume 101.28718
_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 0.25000 0.75000 0.50000 1.00000
Sc2 Sc 0.75000 0.25000 0.50000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.65234 0.65234 0.00000 1.00000
Ru2 Ru 0.34766 0.34766 0.00000 1.00000
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