Rb5CdO3

Alexandria ALEX

Alex-ID: agm005962919 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Rb5CdO3

Alex-ID

agm005962919

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

545.39

Å³

晶胞参数 a

4.0413

晶胞参数 b

6.7539

晶胞参数 c

20.1299

α 角

96.96

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

Rb5CdO3

10.00 · 55.6%

2.00 · 11.1%

6.00 · 33.3%

能量与稳定性

凸包上方能量

0.0841

eV/atom

形成能

-1.0842

eV/atom

校正后总能量

-60.7870

原始总能量

-56.5733

电子结构

间接带隙

0.0000

直接带隙

0.0185

费米能级态密度

2.9783

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5_434_spg10

分解产物

Rb6CdO4 Rb3O Rb3Cd16

计算时间

2023-08-01 04:11:13.238300

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: agm005962919).

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 agm005962919
data_agm005962919
_cell_length_a     4.04128
_cell_length_b     6.75392
_cell_length_c     20.12986
_cell_angle_alpha  96.95688
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       545.38831
_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 0.85180 0.73234 1.00000
  Rb2 Rb 0.50000 0.83185 0.06817 1.00000
  Rb3 Rb 0.50000 0.74066 0.38229 1.00000
  Rb4 Rb 0.00000 0.67234 0.89651 1.00000
  Rb5 Rb 0.00000 0.72685 0.55836 1.00000
  Rb6 Rb 0.00000 0.27315 0.44164 1.00000
  Rb7 Rb 0.00000 0.32766 0.10349 1.00000
  Rb8 Rb 0.50000 0.16815 0.93183 1.00000
  Rb9 Rb 0.50000 0.25934 0.61771 1.00000
  Rb10 Rb 0.50000 0.14820 0.26766 1.00000
  Cd1 Cd 0.00000 0.68877 0.23358 1.00000
  Cd2 Cd 0.00000 0.31123 0.76642 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.07178 0.68275 1.00000
  O3 O 0.00000 0.92822 0.31725 1.00000
  O4 O 0.50000 0.44090 0.80782 1.00000
  O5 O 0.50000 0.50000 0.50000 1.00000
  O6 O 0.50000 0.55910 0.19218 1.00000

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