CsRb2SbI6

Alexandria ALEX

Alex-ID: agm004961908 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

CsRb2SbI6

Alex-ID

agm004961908

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

558.07

Å³

晶胞参数 a

9.0846

晶胞参数 b

9.0840

晶胞参数 c

9.4067

α 角

61.12

β 角

61.13

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

CsRb2SbI6

1.00 · 10.0%

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0348

eV/atom

形成能

-1.0351

eV/atom

校正后总能量

-26.5657

原始总能量

-26.5657

电子结构

间接带隙

2.6931

直接带隙

2.7181

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Rb3Sb2I9 Cs3Sb2I9 RbI

计算时间

2022-08-02 06:59:30.340873

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: agm004961908).

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 agm004961908
data_agm004961908
_cell_length_a     9.08458
_cell_length_b     9.08402
_cell_length_c     9.40666
_cell_angle_alpha  61.11520
_cell_angle_beta   61.12686
_cell_angle_gamma  60.00811
_cell_volume       558.06604
_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
  Cs1 Cs 0.81476 0.81476 0.55571 1.00000
  Rb1 Rb 0.53095 0.53094 0.40716 1.00000
  Rb2 Rb 0.01621 0.01622 0.95136 1.00000
  Sb1 Sb 0.32582 0.32584 0.02250 1.00000
  I1 I 0.55159 0.21802 0.24084 1.00000
  I2 I 0.21802 0.98958 0.24082 1.00000
  I3 I 0.98953 0.55161 0.24085 1.00000
  I4 I 0.41444 0.66619 0.78534 1.00000
  I5 I 0.66626 0.13400 0.78530 1.00000
  I6 I 0.13402 0.41444 0.78533 1.00000

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