Rb4CdCl6

Alexandria ALEX

Alex-ID: agm005252519 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Rb4CdCl6

Alex-ID

agm005252519

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

834.72

Å³

晶胞参数 a

12.9000

晶胞参数 b

12.9000

晶胞参数 c

8.5092

α 角

89.98

β 角

89.98

γ 角

143.88

组成

元素组成（原子分数）

组成信息

化学式

Rb4CdCl6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1153

eV/atom

形成能

-1.9443

eV/atom

校正后总能量

-67.4088

原始总能量

-67.4088

电子结构

间接带隙

2.6437

直接带隙

2.6447

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_368_spg63

分解产物

Rb4CdCl6

计算时间

2023-05-08 23:17:15.715842

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: agm005252519).

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 agm005252519
data_agm005252519
_cell_length_a     12.90005
_cell_length_b     12.90005
_cell_length_c     8.50916
_cell_angle_alpha  89.97698
_cell_angle_beta   89.97698
_cell_angle_gamma  143.87981
_cell_volume       834.71638
_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 0.48652 0.51348 0.75000 1.00000
  Rb2 Rb 0.51348 0.48652 0.25000 1.00000
  Rb3 Rb 0.04616 0.43338 0.75081 1.00000
  Rb4 Rb 0.64171 0.35829 0.75000 1.00000
  Rb5 Rb 0.56662 0.95384 0.74919 1.00000
  Rb6 Rb 0.95384 0.56662 0.24919 1.00000
  Rb7 Rb 0.35829 0.64171 0.25000 1.00000
  Rb8 Rb 0.43338 0.04616 0.25081 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.69351 0.83634 0.49925 1.00000
  Cl2 Cl 0.26148 0.73751 0.49171 1.00000
  Cl3 Cl 0.15723 0.30255 0.50524 1.00000
  Cl4 Cl 0.30649 0.16366 0.50075 1.00000
  Cl5 Cl 0.73852 0.26249 0.50829 1.00000
  Cl6 Cl 0.84277 0.69745 0.49476 1.00000
  Cl7 Cl 0.73751 0.26148 0.99171 1.00000
  Cl8 Cl 0.30255 0.15723 0.00524 1.00000
  Cl9 Cl 0.83634 0.69351 0.99925 1.00000
  Cl10 Cl 0.26249 0.73852 0.00829 1.00000
  Cl11 Cl 0.69745 0.84277 0.99476 1.00000
  Cl12 Cl 0.16366 0.30649 0.00075 1.00000

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