Rb2Cd(AgSe)4

Alexandria ALEX

Alex-ID: agm020041647 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Rb2Cd(AgSe)4

Alex-ID

agm020041647

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

675.71

Å³

晶胞参数 a

10.4410

晶胞参数 b

10.4410

晶胞参数 c

10.4410

α 角

138.07

β 角

113.36

γ 角

81.92

组成

元素组成（原子分数）

组成信息

化学式

Rb2Cd(AgSe)4

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0308

eV/atom

形成能

-0.5189

eV/atom

校正后总能量

-67.8687

原始总能量

-67.8687

电子结构

间接带隙

1.6027

直接带隙

1.6655

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_19_spg72

分解产物

Rb2Cd3Se4 RbAg3Se2

计算时间

2024-09-25 04:17:01.613582

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: agm020041647).

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 agm020041647
data_agm020041647
_cell_length_a     10.44099
_cell_length_b     10.44099
_cell_length_c     10.44099
_cell_angle_alpha  138.07141
_cell_angle_beta   113.36050
_cell_angle_gamma  81.92361
_cell_volume       675.70688
_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 0.85145 0.32683 0.17828 1.00000
  Rb2 Rb 0.64855 0.82683 0.47538 1.00000
  Rb3 Rb 0.35145 0.17317 0.52462 1.00000
  Rb4 Rb 0.14855 0.67317 0.82172 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.15507 0.15507 0.00000 1.00000
  Ag2 Ag 0.84493 0.84493 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.65507 0.65507 0.00000 1.00000
  Ag5 Ag 0.34493 0.34493 0.00000 1.00000
  Ag6 Ag 0.50000 0.50000 0.50000 1.00000
  Ag7 Ag 0.50000 0.00000 0.00000 1.00000
  Ag8 Ag 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24029 0.41945 0.39656 1.00000
  Se2 Se 0.52289 0.91945 0.17916 1.00000
  Se3 Se 0.97711 0.15627 0.39656 1.00000
  Se4 Se 0.75971 0.58055 0.60344 1.00000
  Se5 Se 0.47711 0.08055 0.82084 1.00000
  Se6 Se 0.74029 0.34373 0.82084 1.00000
  Se7 Se 0.25971 0.65627 0.17916 1.00000
  Se8 Se 0.02289 0.84373 0.60344 1.00000

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