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Ho6NiHg3Ru2

Alexandria ALEX

Alex-ID: agm045987019 · 空间群: C2/m (#12)

基础信息

化学式
Ho6NiHg3Ru2
Alex-ID
agm045987019
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
269.67
ų
晶胞参数 a
7.7207
Å
晶胞参数 b
7.7207
Å
晶胞参数 c
8.9698
Å
α 角
58.89
°
β 角
58.89
°
γ 角
36.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6NiHg3Ru2
Ho
6.00 · 50.0%
Ni
1.00 · 8.3%
Hg
3.00 · 25.0%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0199
eV/atom
形成能
-0.4588
eV/atom
校正后总能量
-58.3948
eV
原始总能量
-58.3948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0346
eV
费米能级态密度
10.0085
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3D6_436_spg12

分解产物

Ho6Hg5Ru Ho2HgRu HoNi

计算时间

2024-11-08 01:14:40.806390

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: agm045987019).

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 agm045987019
data_agm045987019
_cell_length_a     7.72071
_cell_length_b     7.72071
_cell_length_c     8.96979
_cell_angle_alpha  58.89402
_cell_angle_beta   58.89402
_cell_angle_gamma  36.97123
_cell_volume       269.66914
_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
  Ho1 Ho 0.57277 0.57277 0.78153 1.00000
  Ho2 Ho 0.75961 0.75961 0.21871 1.00000
  Ho3 Ho 0.42723 0.42723 0.21847 1.00000
  Ho4 Ho 0.90521 0.90521 0.78124 1.00000
  Ho5 Ho 0.24039 0.24039 0.78129 1.00000
  Ho6 Ho 0.09479 0.09479 0.21876 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.83570 0.83570 0.49462 1.00000
  Hg2 Hg 0.16430 0.16430 0.50538 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.66621 0.66621 0.99913 1.00000
  Ru2 Ru 0.33379 0.33379 0.00087 1.00000
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