Rb5Cd5Ag2

Alexandria ALEX

Alex-ID: agm005651079 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb5Cd5Ag2

Alex-ID

agm005651079

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

498.15

Å³

晶胞参数 a

4.9538

晶胞参数 b

9.5462

晶胞参数 c

11.2260

α 角

91.44

β 角

77.25

γ 角

74.96

组成

元素组成（原子分数）

组成信息

化学式

Rb5Cd5Ag2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0612

eV/atom

形成能

0.0069

eV/atom

校正后总能量

-15.0758

原始总能量

-15.0758

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5002

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Rb2Cd3Ag2 Rb2Cd3 Rb

计算时间

2023-06-19 06:40:59.748360

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: agm005651079).

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 agm005651079
data_agm005651079
_cell_length_a     4.95378
_cell_length_b     9.54620
_cell_length_c     11.22602
_cell_angle_alpha  91.43508
_cell_angle_beta   77.25347
_cell_angle_gamma  74.96177
_cell_volume       498.14773
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.38545 0.31335 0.91574 1.00000
  Rb3 Rb 0.30159 0.06939 0.32744 1.00000
  Rb4 Rb 0.69841 0.93061 0.67256 1.00000
  Rb5 Rb 0.61455 0.68665 0.08426 1.00000
  Cd1 Cd 0.95944 0.74010 0.34103 1.00000
  Cd2 Cd 0.23237 0.70640 0.82886 1.00000
  Cd3 Cd 0.76763 0.29360 0.17114 1.00000
  Cd4 Cd 0.04056 0.25990 0.65897 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.84086 0.55511 0.76317 1.00000
  Ag2 Ag 0.15914 0.44489 0.23683 1.00000

获取直接链接