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RbHg6Au

Alexandria ALEX

Alex-ID: agm003773408 · 空间群: C2/m (#12)

基础信息

化学式
RbHg6Au
Alex-ID
agm003773408
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
247.29
ų
晶胞参数 a
6.6655
Å
晶胞参数 b
6.6655
Å
晶胞参数 c
7.6739
Å
α 角
109.27
°
β 角
109.27
°
γ 角
114.12
°

组成

元素组成(原子分数)
组成信息
化学式
RbHg6Au
Rb
1.00 · 12.5%
Hg
6.00 · 75.0%
Au
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0621
eV/atom
形成能
-0.0506
eV/atom
校正后总能量
-6.8150
eV
原始总能量
-6.8150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2043
eV
费米能级态密度
1.4691
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_376_spg12

分解产物

RbHg2Au Hg

计算时间

2022-04-20 06:19:19.307952

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: agm003773408).

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 agm003773408
data_agm003773408
_cell_length_a     6.66553
_cell_length_b     6.66553
_cell_length_c     7.67389
_cell_angle_alpha  109.27286
_cell_angle_beta   109.27286
_cell_angle_gamma  114.12029
_cell_volume       247.29065
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.27423 0.27423 0.71834 1.00000
  Hg2 Hg 0.69744 0.21809 0.26779 1.00000
  Hg3 Hg 0.72577 0.72577 0.28166 1.00000
  Hg4 Hg 0.78191 0.30256 0.73221 1.00000
  Hg5 Hg 0.30256 0.78191 0.73221 1.00000
  Hg6 Hg 0.21809 0.69744 0.26779 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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