Mg2Hg2RuO6
Alexandria ALEXAlex-ID: agm004580804 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_259_spg12
HgO MgO RuO2
2022-06-24 15:57:01.434667
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580804).
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 agm004580804
data_agm004580804
_cell_length_a 5.44030
_cell_length_b 5.44030
_cell_length_c 6.31860
_cell_angle_alpha 84.29217
_cell_angle_beta 84.29217
_cell_angle_gamma 120.42764
_cell_volume 157.98908
_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
Mg1 Mg 0.34039 0.65961 0.50000 1.00000
Mg2 Mg 0.65961 0.34039 0.50000 1.00000
Hg1 Hg 0.83741 0.16259 0.00000 1.00000
Hg2 Hg 0.16259 0.83741 0.00000 1.00000
Ru1 Ru 0.00000 0.00000 0.50000 1.00000
O1 O 0.65549 0.65549 0.66010 1.00000
O2 O 0.95040 0.28204 0.67068 1.00000
O3 O 0.34451 0.34451 0.33990 1.00000
O4 O 0.28204 0.95040 0.67068 1.00000
O5 O 0.04960 0.71796 0.32932 1.00000
O6 O 0.71796 0.04960 0.32932 1.00000
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