Cs6In3Cl14

Alexandria ALEX

Alex-ID: agm005714616 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Cs6In3Cl14

Alex-ID

agm005714616

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

953.32

Å³

晶胞参数 a

7.2504

晶胞参数 b

12.3218

晶胞参数 c

12.3218

α 角

120.00

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

Cs6In3Cl14

6.00 · 26.1%

3.00 · 13.0%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0393

eV/atom

形成能

-1.9281

eV/atom

校正后总能量

-75.3470

原始总能量

-75.3469

电子结构

间接带隙

0.2278

直接带隙

0.3635

费米能级态密度

2.3646

总磁矩

1.0169

μB

其他信息

原型 ID

A3B6C14_1_spg143

分解产物

CsInCl3 Cs3InCl6 Cs3In2Cl9

计算时间

2023-06-30 03:20:22.243454

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: agm005714616).

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 agm005714616
data_agm005714616
_cell_length_a     7.25036
_cell_length_b     12.32181
_cell_length_c     12.32181
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       953.32225
_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 0.25473 0.80213 0.09178 1.00000
  Cs2 Cs 0.25473 0.90822 0.71034 1.00000
  Cs3 Cs 0.25473 0.28966 0.19787 1.00000
  Cs4 Cs 0.79875 0.54386 0.55832 1.00000
  Cs5 Cs 0.79875 0.44168 0.98554 1.00000
  Cs6 Cs 0.79875 0.01446 0.45614 1.00000
  In1 In 0.81970 0.00000 0.00000 1.00000
  In2 In 0.36161 0.33333 0.66667 1.00000
  In3 In 0.45014 0.66667 0.33333 1.00000
  Cl1 Cl 0.96152 0.07481 0.22413 1.00000
  Cl2 Cl 0.96152 0.77587 0.85069 1.00000
  Cl3 Cl 0.96152 0.14931 0.92519 1.00000
  Cl4 Cl 0.48446 0.25876 0.46057 1.00000
  Cl5 Cl 0.48446 0.53943 0.79820 1.00000
  Cl6 Cl 0.48446 0.20180 0.74124 1.00000
  Cl7 Cl 0.45628 0.00000 0.00000 1.00000
  Cl8 Cl 0.03064 0.33333 0.66667 1.00000
  Cl9 Cl 0.65460 0.73673 0.20777 1.00000
  Cl10 Cl 0.65460 0.79223 0.52896 1.00000
  Cl11 Cl 0.65460 0.47104 0.26327 1.00000
  Cl12 Cl 0.25412 0.59514 0.46065 1.00000
  Cl13 Cl 0.25412 0.53935 0.13448 1.00000
  Cl14 Cl 0.25412 0.86552 0.40486 1.00000

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