Rb6Cd2Se

Alexandria ALEX

Alex-ID: agm097187751 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Rb6Cd2Se

Alex-ID

agm097187751

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

571.12

Å³

晶胞参数 a

6.6243

晶胞参数 b

6.6165

晶胞参数 c

13.0304

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb6Cd2Se

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1170

eV/atom

形成能

-0.2608

eV/atom

校正后总能量

-13.4905

原始总能量

-13.4905

电子结构

间接带隙

0.0000

直接带隙

0.0286

费米能级态密度

5.3822

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_6230_spg6

分解产物

Rb2Cd3 Rb2Se Rb

计算时间

2025-04-07 06:05:46

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: agm097187751).

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 agm097187751
data_agm097187751
_cell_length_a     6.62432
_cell_length_b     6.61651
_cell_length_c     13.03036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       571.11904
_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 0.00000 0.00000 0.74906 1.00000
  Rb2 Rb 0.00000 0.00000 0.25094 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Rb5 Rb 0.00000 0.50000 0.00000 1.00000
  Rb6 Rb 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.67838 1.00000
  Cd2 Cd 0.50000 0.50000 0.32162 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000

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