Cd(I3N2)2

Alexandria ALEX

Alex-ID: agm005253048 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Cd(I3N2)2

Alex-ID

agm005253048

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

1,211.31

Å³

晶胞参数 a

12.5267

晶胞参数 b

12.5267

晶胞参数 c

11.7494

α 角

122.21

β 角

122.21

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cd(I3N2)2

2.00 · 9.1%

12.00 · 54.5%

8.00 · 36.4%

能量与稳定性

凸包上方能量

1.5108

eV/atom

形成能

1.2220

eV/atom

校正后总能量

-57.1837

原始总能量

-57.1837

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

8.7162

总磁矩

6.0572

μB

其他信息

原型 ID

AB4C6_903_spg141

分解产物

IN4 CdI2 I

计算时间

2024-10-14 20:14:14

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: agm005253048).

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 agm005253048
data_agm005253048
_cell_length_a     12.52666
_cell_length_b     12.52666
_cell_length_c     11.74938
_cell_angle_alpha  122.21363
_cell_angle_beta   122.21363
_cell_angle_gamma  90.00000
_cell_volume       1211.30912
_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
  Cd1 Cd 0.37500 0.62500 0.75000 1.00000
  Cd2 Cd 0.62500 0.37500 0.25000 1.00000
  I1 I 0.60945 0.85945 0.21889 1.00000
  I2 I 0.85945 0.60945 0.71889 1.00000
  I3 I 0.39055 0.14055 0.78111 1.00000
  I4 I 0.14055 0.39055 0.28111 1.00000
  I5 I 0.87373 0.37027 0.24054 1.00000
  I6 I 0.37027 0.87373 0.74054 1.00000
  I7 I 0.37027 0.36681 0.74054 1.00000
  I8 I 0.36681 0.37027 0.24054 1.00000
  I9 I 0.12627 0.62973 0.75946 1.00000
  I10 I 0.62973 0.12627 0.25946 1.00000
  I11 I 0.62973 0.63319 0.25946 1.00000
  I12 I 0.63319 0.62973 0.75946 1.00000
  N1 N 0.24931 0.49931 0.75000 1.00000
  N2 N 0.24931 0.75069 0.75000 1.00000
  N3 N 0.49931 0.24931 0.25000 1.00000
  N4 N 0.49931 0.50069 0.25000 1.00000
  N5 N 0.50069 0.49931 0.75000 1.00000
  N6 N 0.50069 0.75069 0.75000 1.00000
  N7 N 0.75069 0.24931 0.25000 1.00000
  N8 N 0.75069 0.50069 0.25000 1.00000

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