CdI3N2

Alexandria ALEX

Alex-ID: agm005253264 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

CdI3N2

Alex-ID

agm005253264

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

882.17

Å³

晶胞参数 a

7.5445

晶胞参数 b

8.2088

晶胞参数 c

14.2443

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

CdI3N2

4.00 · 16.7%

12.00 · 50.0%

8.00 · 33.3%

能量与稳定性

凸包上方能量

1.3122

eV/atom

形成能

0.8992

eV/atom

校正后总能量

-64.3345

原始总能量

-64.3345

电子结构

间接带隙

0.4420

直接带隙

0.4887

费米能级态密度

0.0464

总磁矩

7.9543

μB

其他信息

原型 ID

AB2C3_604_spg26

分解产物

IN4 CdI2 I

计算时间

2023-05-10 01:23:08.145928

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: agm005253264).

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 agm005253264
data_agm005253264
_cell_length_a     7.54449
_cell_length_b     8.20881
_cell_length_c     14.24431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       882.16842
_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 0.23722 0.00000 0.34141 1.00000
  Cd2 Cd 0.76278 0.00000 0.84141 1.00000
  Cd3 Cd 0.11858 0.50000 0.35537 1.00000
  Cd4 Cd 0.88142 0.50000 0.85537 1.00000
  I1 I 0.29510 0.50000 0.82967 1.00000
  I2 I 0.70490 0.50000 0.32967 1.00000
  I3 I 0.78311 0.00000 0.28657 1.00000
  I4 I 0.21689 0.00000 0.78657 1.00000
  I5 I 0.12549 0.00000 0.52201 1.00000
  I6 I 0.87451 0.00000 0.02201 1.00000
  I7 I 0.37666 0.50000 0.49623 1.00000
  I8 I 0.62334 0.50000 0.99623 1.00000
  I9 I 0.29934 0.26067 0.22233 1.00000
  I10 I 0.70066 0.73933 0.72233 1.00000
  I11 I 0.70066 0.26067 0.72233 1.00000
  I12 I 0.29934 0.73933 0.22233 1.00000
  N1 N 0.13667 0.32265 0.84628 1.00000
  N2 N 0.86333 0.67735 0.34628 1.00000
  N3 N 0.86333 0.32265 0.34628 1.00000
  N4 N 0.13667 0.67735 0.84628 1.00000
  N5 N 0.73194 0.17938 0.19150 1.00000
  N6 N 0.26806 0.82062 0.69150 1.00000
  N7 N 0.26806 0.17938 0.69150 1.00000
  N8 N 0.73194 0.82062 0.19150 1.00000

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