Rb3SiH8

Alexandria ALEX

Alex-ID: agm005964517 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Rb3SiH8

Alex-ID

agm005964517

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

364.93

Å³

晶胞参数 a

6.9056

晶胞参数 b

7.8115

晶胞参数 c

7.8115

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3SiH8

6.00 · 25.0%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.2214

eV/atom

形成能

-0.0285

eV/atom

校正后总能量

-69.1709

原始总能量

-69.1709

电子结构

间接带隙

1.1147

直接带隙

1.2592

费米能级态密度

-0.0167

总磁矩

2.0335

μB

其他信息

原型 ID

AB3C8_225_spg186

分解产物

RbH7 Rb2SiH6 RbH

计算时间

2023-07-10 11:52:47.983604

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: agm005964517).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005964517
data_agm005964517
_cell_length_a     6.90565
_cell_length_b     7.81151
_cell_length_c     7.81151
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.92645
_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 0.72369 0.66787 0.83393 1.00000
  Rb2 Rb 0.72369 0.16607 0.33213 1.00000
  Rb3 Rb 0.72369 0.16607 0.83393 1.00000
  Rb4 Rb 0.22369 0.33213 0.16607 1.00000
  Rb5 Rb 0.22369 0.83393 0.66787 1.00000
  Rb6 Rb 0.22369 0.83393 0.16607 1.00000
  Si1 Si 0.16198 0.33333 0.66667 1.00000
  Si2 Si 0.66198 0.66667 0.33333 1.00000
  H1 H 0.02815 0.13573 0.56787 1.00000
  H2 H 0.02815 0.43213 0.86427 1.00000
  H3 H 0.02815 0.43213 0.56787 1.00000
  H4 H 0.52815 0.86427 0.43213 1.00000
  H5 H 0.52815 0.56787 0.13573 1.00000
  H6 H 0.52815 0.56787 0.43213 1.00000
  H7 H 0.79807 0.47148 0.23574 1.00000
  H8 H 0.79807 0.76426 0.52852 1.00000
  H9 H 0.79807 0.76426 0.23574 1.00000
  H10 H 0.29807 0.52852 0.76426 1.00000
  H11 H 0.29807 0.23574 0.47148 1.00000
  H12 H 0.29807 0.23574 0.76426 1.00000
  H13 H 0.48739 0.33333 0.66667 1.00000
  H14 H 0.98739 0.66667 0.33333 1.00000
  H15 H 0.97389 0.00000 0.00000 1.00000
  H16 H 0.47389 0.00000 0.00000 1.00000

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