Cs3Rb3Cd4Ge3S13

Alexandria ALEX

Alex-ID: agm010644362 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Cs3Rb3Cd4Ge3S13

Alex-ID

agm010644362

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

948.43

Å³

晶胞参数 a

9.8529

晶胞参数 b

9.8529

晶胞参数 c

9.8529

α 角

94.19

β 角

94.19

γ 角

94.19

组成

元素组成（原子分数）

组成信息

化学式

Cs3Rb3Cd4Ge3S13

3.00 · 11.5%

4.00 · 15.4%

3.00 · 11.5%

13.00 · 50.0%

能量与稳定性

凸包上方能量

0.0336

eV/atom

形成能

-1.1637

eV/atom

校正后总能量

-106.9308

原始总能量

-98.3058

电子结构

间接带隙

2.2214

直接带隙

2.2837

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C3D4E13_0_spg160

分解产物

Rb2GeS3 Cs2CdGeS4 CdS

计算时间

2024-08-25 00:10:49.039865

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: agm010644362).

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 agm010644362
data_agm010644362
_cell_length_a     9.85289
_cell_length_b     9.85289
_cell_length_c     9.85289
_cell_angle_alpha  94.19301
_cell_angle_beta   94.19301
_cell_angle_gamma  94.19301
_cell_volume       948.43475
_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 0.93446 0.45834 0.45834 1.00000
  Cs2 Cs 0.45834 0.93446 0.45834 1.00000
  Cs3 Cs 0.45834 0.45834 0.93446 1.00000
  Rb1 Rb 0.70170 0.14089 0.14089 1.00000
  Rb2 Rb 0.14089 0.70170 0.14089 1.00000
  Rb3 Rb 0.14089 0.14089 0.70170 1.00000
  Cd1 Cd 0.67307 0.67307 0.67307 1.00000
  Cd2 Cd 0.75969 0.75969 0.06454 1.00000
  Cd3 Cd 0.06454 0.75969 0.75969 1.00000
  Cd4 Cd 0.75969 0.06454 0.75969 1.00000
  Ge1 Ge 0.88252 0.88252 0.42513 1.00000
  Ge2 Ge 0.42513 0.88252 0.88252 1.00000
  Ge3 Ge 0.88252 0.42513 0.88252 1.00000
  S1 S 0.71486 0.71486 0.42180 1.00000
  S2 S 0.42180 0.71486 0.71486 1.00000
  S3 S 0.71486 0.42180 0.71486 1.00000
  S4 S 0.83227 0.83227 0.83227 1.00000
  S5 S 0.81934 0.08542 0.51237 1.00000
  S6 S 0.51237 0.81934 0.08542 1.00000
  S7 S 0.08542 0.51237 0.81934 1.00000
  S8 S 0.51237 0.08542 0.81934 1.00000
  S9 S 0.81934 0.51237 0.08542 1.00000
  S10 S 0.08542 0.81934 0.51237 1.00000
  S11 S 0.92789 0.92789 0.21457 1.00000
  S12 S 0.21457 0.92789 0.92789 1.00000
  S13 S 0.92789 0.21457 0.92789 1.00000

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