导航

HEAS Data Platform · 材料科学计算数据库

Rb2Na17Hg3

Alexandria ALEX

Alex-ID: agm005572915 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb2Na17Hg3
Alex-ID
agm005572915
元素数
3
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
884.02
ų
晶胞参数 a
9.6552
Å
晶胞参数 b
9.6552
Å
晶胞参数 c
9.6552
Å
α 角
83.52
°
β 角
83.52
°
γ 角
83.52
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Na17Hg3
Rb
2.00 · 9.1%
Na
17.00 · 77.3%
Hg
3.00 · 13.6%

能量与稳定性

凸包上方能量
0.0619
eV/atom
形成能
-0.0152
eV/atom
校正后总能量
-25.7765
eV
原始总能量
-25.7765
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.2024
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C17_5_spg166

分解产物

Na8Hg3 Rb Na

计算时间

2023-06-03 17:38:43.753187

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: agm005572915).

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 agm005572915
data_agm005572915
_cell_length_a     9.65518
_cell_length_b     9.65518
_cell_length_c     9.65518
_cell_angle_alpha  83.51700
_cell_angle_beta   83.51700
_cell_angle_gamma  83.51701
_cell_volume       884.02130
_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 0.33971 0.33971 0.33971 1.00000
  Rb2 Rb 0.66029 0.66029 0.66029 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.73622 0.26378 1.00000
  Na5 Na 0.73622 0.26378 1.00000 1.00000
  Na6 Na 0.26378 0.00000 0.73622 1.00000
  Na7 Na 0.26378 0.73622 0.00000 1.00000
  Na8 Na 0.73622 1.00000 0.26378 1.00000
  Na9 Na 1.00000 0.26378 0.73622 1.00000
  Na10 Na 0.17270 0.66450 0.66450 1.00000
  Na11 Na 0.66450 0.66450 0.17270 1.00000
  Na12 Na 0.66450 0.17270 0.66450 1.00000
  Na13 Na 0.82730 0.33550 0.33550 1.00000
  Na14 Na 0.33550 0.33550 0.82730 1.00000
  Na15 Na 0.33550 0.82730 0.33550 1.00000
  Na16 Na 0.10166 0.10166 0.10166 1.00000
  Na17 Na 0.89834 0.89834 0.89834 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
获取直接链接