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Mg2Hg2RuO6

Alexandria ALEX

Alex-ID: agm004580804 · 空间群: C2/m (#12)

基础信息

化学式
Mg2Hg2RuO6
Alex-ID
agm004580804
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
157.99
ų
晶胞参数 a
5.4403
Å
晶胞参数 b
5.4403
Å
晶胞参数 c
6.3186
Å
α 角
84.29
°
β 角
84.29
°
γ 角
120.43
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Hg2RuO6
Mg
2.00 · 18.2%
Hg
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0519
eV/atom
形成能
-1.6771
eV/atom
校正后总能量
-61.3846
eV
原始总能量
-57.1708
eV

电子结构

间接带隙
0.2952
eV
直接带隙
0.3968
eV
费米能级态密度
0.7767
总磁矩
1.9859
μB

其他信息

原型 ID

AB2C2D6_259_spg12

分解产物

HgO MgO RuO2

计算时间

2022-06-24 15:57:01.434667

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580804).

文献引用

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

BibTeX
@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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# 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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