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K(AsI3)2

Alexandria ALEX

Alex-ID: agm003496648 · 空间群: C2/c (#15)

基础信息

化学式
K(AsI3)2
Alex-ID
agm003496648
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
986.53
ų
晶胞参数 a
11.7113
Å
晶胞参数 b
10.1534
Å
晶胞参数 c
10.1534
Å
α 角
83.78
°
β 角
64.91
°
γ 角
64.91
°

组成

元素组成(原子分数)
组成信息
化学式
K(AsI3)2
K
2.00 · 11.1%
As
4.00 · 22.2%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0767
eV/atom
形成能
-0.3849
eV/atom
校正后总能量
-46.3330
eV
原始总能量
-46.3330
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.9928
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_747_spg15

分解产物

AsI3 As KI

计算时间

2022-02-27 21:12:43.764667

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: agm003496648).

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 agm003496648
data_agm003496648
_cell_length_a     11.71134
_cell_length_b     10.15344
_cell_length_c     10.15344
_cell_angle_alpha  83.77950
_cell_angle_beta   64.91231
_cell_angle_gamma  64.91231
_cell_volume       986.53114
_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 0.25000 0.08198 0.91802 1.00000
  K2 K 0.75000 0.91802 0.08198 1.00000
  As1 As 0.28754 0.58052 0.67229 1.00000
  As2 As 0.21246 0.32771 0.41948 1.00000
  As3 As 0.71246 0.41948 0.32771 1.00000
  As4 As 0.78754 0.67229 0.58052 1.00000
  I1 I 0.54066 0.64086 0.59048 1.00000
  I2 I 0.95934 0.40952 0.35914 1.00000
  I3 I 0.45934 0.35914 0.40952 1.00000
  I4 I 0.04066 0.59048 0.64086 1.00000
  I5 I 0.82928 0.86855 0.40055 1.00000
  I6 I 0.67072 0.59945 0.13145 1.00000
  I7 I 0.17072 0.13145 0.59945 1.00000
  I8 I 0.32928 0.40055 0.86855 1.00000
  I9 I 0.11715 0.83362 0.86294 1.00000
  I10 I 0.38285 0.13706 0.16638 1.00000
  I11 I 0.88285 0.16638 0.13706 1.00000
  I12 I 0.61715 0.86294 0.83362 1.00000
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