Cs5(VCl6)2

Alexandria ALEX

Alex-ID: agm005671630 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs5(VCl6)2

Alex-ID

agm005671630

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

791.82

Å³

晶胞参数 a

8.8201

晶胞参数 b

8.7857

晶胞参数 c

11.1567

α 角

98.67

β 角

94.36

γ 角

67.92

组成

元素组成（原子分数）

组成信息

化学式

Cs5(VCl6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0483

eV/atom

形成能

-1.9889

eV/atom

校正后总能量

-75.3551

原始总能量

-75.3551

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

17.5739

总磁矩

3.0000

μB

其他信息

原型 ID

A2B5C12_319_spg2

分解产物

Cs2VCl6 Cs3V2Cl9 CsCl

计算时间

2023-06-23 08:57:00.056682

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: agm005671630).

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 agm005671630
data_agm005671630
_cell_length_a     8.82009
_cell_length_b     8.78567
_cell_length_c     11.15670
_cell_angle_alpha  98.67132
_cell_angle_beta   94.36204
_cell_angle_gamma  67.92448
_cell_volume       791.82128
_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 0.99035 0.45871 0.27255 1.00000
  Cs2 Cs 0.67437 0.21856 0.53293 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.32563 0.78144 0.46707 1.00000
  Cs5 Cs 0.00965 0.54129 0.72745 1.00000
  V1 V 0.05806 0.86782 0.12801 1.00000
  V2 V 0.94194 0.13218 0.87199 1.00000
  Cl1 Cl 0.84873 0.13120 0.07535 1.00000
  Cl2 Cl 0.06560 0.09566 0.68747 1.00000
  Cl3 Cl 0.26885 0.62510 0.15166 1.00000
  Cl4 Cl 0.78161 0.98136 0.78385 1.00000
  Cl5 Cl 0.89183 0.72915 0.03805 1.00000
  Cl6 Cl 0.72404 0.57119 0.49975 1.00000
  Cl7 Cl 0.27596 0.42881 0.50025 1.00000
  Cl8 Cl 0.21839 0.01864 0.21615 1.00000
  Cl9 Cl 0.10817 0.27085 0.96195 1.00000
  Cl10 Cl 0.93440 0.90434 0.31253 1.00000
  Cl11 Cl 0.73115 0.37490 0.84834 1.00000
  Cl12 Cl 0.15127 0.86880 0.92465 1.00000

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