Rb2(CoCl3)3

Alexandria ALEX

Alex-ID: agm005608058 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2(CoCl3)3

Alex-ID

agm005608058

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

851.91

Å³

晶胞参数 a

10.1781

晶胞参数 b

10.1686

晶胞参数 c

10.1686

α 角

112.71

β 角

105.41

γ 角

105.41

组成

元素组成（原子分数）

组成信息

化学式

Rb2(CoCl3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.1166

eV/atom

形成能

-1.2674

eV/atom

校正后总能量

-104.6682

原始总能量

-104.6682

电子结构

间接带隙

0.0081

直接带隙

0.0144

费米能级态密度

30.9046

总磁矩

20.0347

μB

其他信息

原型 ID

A2B3C9_30_spg12

分解产物

RbCoCl3 CoCl3

计算时间

2023-06-14 02:07:02.835922

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: agm005608058).

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 agm005608058
data_agm005608058
_cell_length_a     10.17808
_cell_length_b     10.16859
_cell_length_c     10.16860
_cell_angle_alpha  112.71458
_cell_angle_beta   105.40563
_cell_angle_gamma  105.40562
_cell_volume       851.90859
_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 0.21095 0.59462 0.26473 1.00000
  Rb2 Rb 0.78905 0.73527 0.40538 1.00000
  Rb3 Rb 0.78905 0.40538 0.73527 1.00000
  Rb4 Rb 0.21095 0.26473 0.59462 1.00000
  Co1 Co 0.33832 0.14304 0.14304 1.00000
  Co2 Co 0.66168 0.85696 0.85696 1.00000
  Co3 Co 0.69259 0.05799 0.28393 1.00000
  Co4 Co 0.30741 0.71607 0.94201 1.00000
  Co5 Co 0.30741 0.94201 0.71607 1.00000
  Co6 Co 0.69259 0.28393 0.05799 1.00000
  Cl1 Cl 0.50000 0.20179 0.79821 1.00000
  Cl2 Cl 0.15563 0.48092 0.89929 1.00000
  Cl3 Cl 0.15563 0.89929 0.48092 1.00000
  Cl4 Cl 0.84437 0.51908 0.10071 1.00000
  Cl5 Cl 0.77498 0.73059 0.73059 1.00000
  Cl6 Cl 0.22502 0.26941 0.26941 1.00000
  Cl7 Cl 0.52600 0.35815 0.16054 1.00000
  Cl8 Cl 0.47400 0.83946 0.64185 1.00000
  Cl9 Cl 0.47400 0.64185 0.83946 1.00000
  Cl10 Cl 0.52600 0.16054 0.35815 1.00000
  Cl11 Cl 0.17426 0.70194 0.70194 1.00000
  Cl12 Cl 0.78904 0.92564 0.12193 1.00000
  Cl13 Cl 0.78904 0.12193 0.92564 1.00000
  Cl14 Cl 0.21096 0.07436 0.87807 1.00000
  Cl15 Cl 0.21096 0.87807 0.07436 1.00000
  Cl16 Cl 0.50000 0.79821 0.20179 1.00000
  Cl17 Cl 0.82574 0.29806 0.29806 1.00000
  Cl18 Cl 0.84437 0.10071 0.51908 1.00000

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