Rb11H

Alexandria ALEX

Alex-ID: agm006520009 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Rb11H

Alex-ID

agm006520009

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

2,003.17

Å³

晶胞参数 a

13.9416

晶胞参数 b

13.9416

晶胞参数 c

11.9004

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Rb11H

22.00 · 91.7%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0631

eV/atom

形成能

0.0249

eV/atom

校正后总能量

-27.1678

原始总能量

-27.1678

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

18.8102

总磁矩

0.0000

μB

其他信息

原型 ID

AB11_61_spg186

分解产物

RbH Rb

计算时间

2024-02-19 22:06:51

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: agm006520009).

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 agm006520009
data_agm006520009
_cell_length_a     13.94162
_cell_length_b     13.94162
_cell_length_c     11.90039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2003.17221
_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 0.44573 0.55427 0.00088 1.00000
  Rb2 Rb 0.10855 0.55427 0.00088 1.00000
  Rb3 Rb 0.44573 0.89145 0.00088 1.00000
  Rb4 Rb 0.55427 0.44573 0.50088 1.00000
  Rb5 Rb 0.89145 0.44573 0.50088 1.00000
  Rb6 Rb 0.55427 0.10855 0.50088 1.00000
  Rb7 Rb 0.78686 0.21314 0.84012 1.00000
  Rb8 Rb 0.42629 0.21314 0.84012 1.00000
  Rb9 Rb 0.78686 0.57371 0.84012 1.00000
  Rb10 Rb 0.21314 0.78686 0.34012 1.00000
  Rb11 Rb 0.57371 0.78686 0.34012 1.00000
  Rb12 Rb 0.21314 0.42629 0.34012 1.00000
  Rb13 Rb 0.33333 0.66667 0.68613 1.00000
  Rb14 Rb 0.66667 0.33333 0.18613 1.00000
  Rb15 Rb 0.00000 0.00000 0.97632 1.00000
  Rb16 Rb 0.00000 0.00000 0.47632 1.00000
  Rb17 Rb 0.14502 0.85498 0.72141 1.00000
  Rb18 Rb 0.70997 0.85498 0.72141 1.00000
  Rb19 Rb 0.14502 0.29003 0.72141 1.00000
  Rb20 Rb 0.85498 0.14502 0.22141 1.00000
  Rb21 Rb 0.29003 0.14502 0.22141 1.00000
  Rb22 Rb 0.85498 0.70997 0.22141 1.00000
  H1 H 0.33333 0.66667 0.92331 1.00000
  H2 H 0.66667 0.33333 0.42331 1.00000

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