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CsRb(CoCl4)2

Alexandria ALEX

Alex-ID: agm004883769 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CsRb(CoCl4)2
Alex-ID
agm004883769
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
420.17
ų
晶胞参数 a
6.9628
Å
晶胞参数 b
6.9628
Å
晶胞参数 c
10.7848
Å
α 角
71.17
°
β 角
71.17
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsRb(CoCl4)2
Cs
1.00 · 8.3%
Rb
1.00 · 8.3%
Co
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-1.4500
eV/atom
校正后总能量
-43.5022
eV
原始总能量
-43.5022
eV

电子结构

间接带隙
0.0086
eV
直接带隙
0.0095
eV
费米能级态密度
13.4481
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D8_303_spg148

分解产物

Rb3Co2Cl9 CoCl3 Cs3Co2Cl9

计算时间

2022-12-19 17:58:49.961619

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: agm004883769).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004883769
data_agm004883769
_cell_length_a     6.96276
_cell_length_b     6.96276
_cell_length_c     10.78483
_cell_angle_alpha  71.16745
_cell_angle_beta   71.16745
_cell_angle_gamma  60.00000
_cell_volume       420.16959
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.24372 0.24372 0.26885 1.00000
  Co2 Co 0.75628 0.75628 0.73115 1.00000
  Cl1 Cl 0.17122 0.17122 0.48633 1.00000
  Cl2 Cl 0.52759 0.33016 0.19693 1.00000
  Cl3 Cl 0.82878 0.82878 0.51367 1.00000
  Cl4 Cl 0.94533 0.52759 0.19693 1.00000
  Cl5 Cl 0.05467 0.47241 0.80307 1.00000
  Cl6 Cl 0.33016 0.94533 0.19693 1.00000
  Cl7 Cl 0.66984 0.05467 0.80307 1.00000
  Cl8 Cl 0.47241 0.66984 0.80307 1.00000
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