TeC16(I2N)2

Alexandria ALEX

Alex-ID: agm005249529 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

TeC16(I2N)2

Alex-ID

agm005249529

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

588.69

Å³

晶胞参数 a

9.2615

晶胞参数 b

9.2615

晶胞参数 c

9.2615

α 角

116.35

β 角

116.35

γ 角

96.45

组成

元素组成（原子分数）

组成信息

化学式

TeC16(I2N)2

1.00 · 4.3%

16.00 · 69.6%

4.00 · 17.4%

2.00 · 8.7%

能量与稳定性

凸包上方能量

1.9777

eV/atom

形成能

1.9275

eV/atom

校正后总能量

-128.4975

原始总能量

-128.4975

电子结构

间接带隙

0.0000

直接带隙

0.0188

费米能级态密度

12.4208

总磁矩

2.0546

μB

其他信息

原型 ID

AB2C4D16_15_spg139

分解产物

TeI4 TeI C IN4

计算时间

2023-05-09 08:39:45.956339

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: agm005249529).

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 agm005249529
data_agm005249529
_cell_length_a     9.26153
_cell_length_b     9.26153
_cell_length_c     9.26153
_cell_angle_alpha  116.35001
_cell_angle_beta   116.35001
_cell_angle_gamma  96.44752
_cell_volume       588.69041
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  C1 C 0.93725 0.31913 0.61812 1.00000
  C2 C 0.70101 0.31913 0.38188 1.00000
  C3 C 0.31913 0.70101 0.38188 1.00000
  C4 C 0.31913 0.93725 0.61812 1.00000
  C5 C 0.06275 0.68087 0.38188 1.00000
  C6 C 0.29899 0.68087 0.61812 1.00000
  C7 C 0.68087 0.29899 0.61812 1.00000
  C8 C 0.68087 0.06275 0.38188 1.00000
  C9 C 0.09797 0.38880 0.70917 1.00000
  C10 C 0.67963 0.38880 0.29083 1.00000
  C11 C 0.38880 0.67963 0.29083 1.00000
  C12 C 0.38880 0.09797 0.70917 1.00000
  C13 C 0.90203 0.61120 0.29083 1.00000
  C14 C 0.32037 0.61120 0.70917 1.00000
  C15 C 0.61120 0.32037 0.70917 1.00000
  C16 C 0.61120 0.90203 0.29083 1.00000
  I1 I 0.32338 0.32338 0.64676 1.00000
  I2 I 0.67662 0.67662 0.35324 1.00000
  I3 I 0.32338 0.67662 0.00000 1.00000
  I4 I 0.67662 0.32338 0.00000 1.00000
  N1 N 0.75000 0.25000 0.50000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000

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