KSc(InCl3)2

Alexandria ALEX

Alex-ID: agm071550108 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

KSc(InCl3)2

Alex-ID

agm071550108

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,701.98

Å³

晶胞参数 a

11.9395

晶胞参数 b

11.9395

晶胞参数 c

11.9395

α 角

90.00

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

KSc(InCl3)2

4.00 · 10.0%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0339

eV/atom

形成能

-1.9064

eV/atom

校正后总能量

-158.2392

原始总能量

-158.2392

电子结构

间接带隙

3.0259

直接带隙

3.0259

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_2679_spg212

分解产物

KSc(InCl3)2

计算时间

2024-09-09 18:24:12.118438

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: agm071550108).

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 agm071550108
data_agm071550108
_cell_length_a     11.93947
_cell_length_b     11.93947
_cell_length_c     11.93947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1701.98077
_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
  K1 K 0.12500 0.12500 0.12500 1.00000
  K2 K 0.37500 0.87500 0.62500 1.00000
  K3 K 0.87500 0.62500 0.37500 1.00000
  K4 K 0.62500 0.37500 0.87500 1.00000
  Sc1 Sc 0.62500 0.62500 0.62500 1.00000
  Sc2 Sc 0.87500 0.37500 0.12500 1.00000
  Sc3 Sc 0.37500 0.12500 0.87500 1.00000
  Sc4 Sc 0.12500 0.87500 0.37500 1.00000
  In1 In 0.79891 0.79891 0.79891 1.00000
  In2 In 0.70109 0.20109 0.29891 1.00000
  In3 In 0.20109 0.29891 0.70109 1.00000
  In4 In 0.29891 0.70109 0.20109 1.00000
  In5 In 0.04891 0.54891 0.95109 1.00000
  In6 In 0.45109 0.45109 0.45109 1.00000
  In7 In 0.54891 0.95109 0.04891 1.00000
  In8 In 0.95109 0.04891 0.54891 1.00000
  Cl1 Cl 0.86338 0.16465 0.12537 1.00000
  Cl2 Cl 0.63662 0.83535 0.62537 1.00000
  Cl3 Cl 0.13662 0.66465 0.37463 1.00000
  Cl4 Cl 0.36338 0.33535 0.87463 1.00000
  Cl5 Cl 0.12537 0.86338 0.16465 1.00000
  Cl6 Cl 0.62537 0.63662 0.83535 1.00000
  Cl7 Cl 0.37463 0.13662 0.66465 1.00000
  Cl8 Cl 0.87463 0.36338 0.33535 1.00000
  Cl9 Cl 0.16465 0.12537 0.86338 1.00000
  Cl10 Cl 0.83535 0.62537 0.63662 1.00000
  Cl11 Cl 0.66465 0.37463 0.13662 1.00000
  Cl12 Cl 0.33535 0.87463 0.36338 1.00000
  Cl13 Cl 0.41465 0.61338 0.62463 1.00000
  Cl14 Cl 0.08535 0.38662 0.12463 1.00000
  Cl15 Cl 0.91465 0.88662 0.37537 1.00000
  Cl16 Cl 0.58535 0.11338 0.87537 1.00000
  Cl17 Cl 0.11338 0.87537 0.58535 1.00000
  Cl18 Cl 0.88662 0.37537 0.91465 1.00000
  Cl19 Cl 0.38662 0.12463 0.08535 1.00000
  Cl20 Cl 0.61338 0.62463 0.41465 1.00000
  Cl21 Cl 0.37537 0.91465 0.88662 1.00000
  Cl22 Cl 0.87537 0.58535 0.11338 1.00000
  Cl23 Cl 0.62463 0.41465 0.61338 1.00000
  Cl24 Cl 0.12463 0.08535 0.38662 1.00000

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