Rb3(CoO2)2

Alexandria ALEX

Alex-ID: agm005644609 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb3(CoO2)2

Alex-ID

agm005644609

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

416.15

Å³

晶胞参数 a

5.8819

晶胞参数 b

9.2948

晶胞参数 c

9.2948

α 角

111.96

β 角

105.22

γ 角

105.22

组成

元素组成（原子分数）

组成信息

化学式

Rb3(CoO2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0754

eV/atom

形成能

-1.4012

eV/atom

校正后总能量

-99.1871

原始总能量

-86.0728

电子结构

间接带隙

0.2606

直接带隙

0.2666

费米能级态密度

2.8301

总磁矩

14.0309

μB

其他信息

原型 ID

A2B3C4_1220_spg15

分解产物

Rb8Co3O8 Rb4(CoO2)3 Co

计算时间

2023-06-27 22:36:49.380185

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: agm005644609).

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 agm005644609
data_agm005644609
_cell_length_a     5.88192
_cell_length_b     9.29481
_cell_length_c     9.29481
_cell_angle_alpha  111.95971
_cell_angle_beta   105.22481
_cell_angle_gamma  105.22481
_cell_volume       416.14970
_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 0.12118 0.30998 0.94414 1.00000
  Rb2 Rb 0.37882 0.05586 0.69002 1.00000
  Rb3 Rb 0.87882 0.69002 0.05586 1.00000
  Rb4 Rb 0.62118 0.94414 0.30998 1.00000
  Rb5 Rb 0.75000 0.40507 0.59493 1.00000
  Rb6 Rb 0.25000 0.59493 0.40507 1.00000
  Co1 Co 0.65904 0.29939 0.18009 1.00000
  Co2 Co 0.84096 0.81991 0.70061 1.00000
  Co3 Co 0.34096 0.70061 0.81991 1.00000
  Co4 Co 0.15904 0.18009 0.29939 1.00000
  O1 O 0.70218 0.35792 0.02716 1.00000
  O2 O 0.79782 0.97284 0.64208 1.00000
  O3 O 0.29782 0.64208 0.97284 1.00000
  O4 O 0.20218 0.02716 0.35792 1.00000
  O5 O 0.88867 0.24581 0.30708 1.00000
  O6 O 0.61133 0.69292 0.75419 1.00000
  O7 O 0.11133 0.75419 0.69292 1.00000
  O8 O 0.38867 0.30708 0.24581 1.00000

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